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III.G.9.a.

Energy differences between B3LYP/6-31G* using fine and ultrafine grids

Energies in Hartrees. Sorted by energy difference.
Energy differences whose absolute value is greater than 1 microhartrees are shown.
Species Name Energy (hartree)
Fine Grid Ultrafine Grid Difference
HBS hydrogen boron sulfide -423.653930 -421.551287 -2.102643
C5H8 1,3-Pentadiene, (Z)- -195.309811 -195.306583 -0.003228
C3H6O 2-Propen-1-ol -193.110845 -193.107846 -0.002998
C10H16 adamantane -390.726007 -390.725385 -0.000622
C5H11 2-Methylbut-2-yl radical -197.110179 -197.110065 -0.000114
C5H12 Propane, 2,2-dimethyl- -197.773090 -197.772982 -0.000108
C8H8 cubane -309.460466 -309.460385 -0.000081
F2 Fluorine diatomic -199.498324 -199.498252 -0.000071
C7H12 Norbornane -273.968491 -273.968419 -0.000071
ClF Chlorine monofluoride -559.942766 -559.942696 -0.000070
SF Monosulfur monofluoride -497.948872 -497.948813 -0.000058
KH Potassium hydride -600.455300 -600.455243 -0.000057
AlF Aluminum monofluoride -342.334211 -342.334155 -0.000056
Cl2 Chlorine diatomic -920.349934 -920.349879 -0.000055
Si(CH3)4 tetramethylsilane -449.191778 -449.191724 -0.000055
S8 Octasulfur -3,185.550545 -3,185.550494 -0.000051
S2Cl2 Disulfur dichloride -1,716.758923 -1,716.758872 -0.000051
SiF silicon monofluoride -389.304278 -389.304229 -0.000048
C5H12S Propane, 2-methyl-2-(methylthio)- -595.955941 -595.955893 -0.000048
KCl Potassium Chloride -1,060.172006 -1,060.171959 -0.000047
N2F2 (Z)-Difluorodiazene -309.012460 -309.012413 -0.000047
NaCl Sodium Chloride -622.560344 -622.560298 -0.000046
MgF Magnesium monofluoride -299.957640 -299.957594 -0.000046
C4H8O Furan, tetrahydro- -232.449492 -232.449446 -0.000045
C5H12S Propane, 2-(ethylthio)- -595.955802 -595.955758 -0.000044
K Potassium atom -599.890422 -599.890378 -0.000044
PF phosphorus monofluoride -441.141751 -441.141709 -0.000043
C5H11Cl Pentane, 1-chloro- -657.367678 -657.367636 -0.000043
ClF3 Chlorine trifluoride -759.465356 -759.465317 -0.000039
Mg Magnesium atom -200.079396 -200.079359 -0.000037
SF2 sulfur difluoride -597.798134 -597.798097 -0.000037
C5H10S Thiophene, tetrahydro-2-methyl- -594.752329 -594.752294 -0.000035
C5H12S 1-Pentanethiol -595.954241 -595.954207 -0.000034
C6H10 Bicyclo[3.1.0]hexane -234.630826 -234.630793 -0.000032
C5H9N 1,2,3,6-Tetrahydropyridine -250.670863 -250.670831 -0.000032
KBr Potassium Bromide -3,171.687330 -3,171.687299 -0.000031
C6H14 Butane, 2,2-dimethyl- -237.083702 -237.083672 -0.000030
C5H12O 2-Butanol, 3-methyl- -272.979782 -272.979752 -0.000030
MgCl magnesium monochloride -660.328689 -660.328659 -0.000030
C5H12S 2-Butanethiol, 3-methyl- -595.952788 -595.952758 -0.000030
BCl3 Borane, trichloro- -1,405.562669 -1,405.562640 -0.000028
HOCl hypochlorous acid -535.943574 -535.943547 -0.000027
DOCl Hypochlorous acid-d -535.943574 -535.943547 -0.000027
SiF4 Silicon tetrafluoride -689.108562 -689.108536 -0.000026
C6H12 2-Butene, 2,3-dimethyl- -235.856695 -235.856670 -0.000025
PF5 Phosphorus pentafluoride -840.676371 -840.676346 -0.000025
CH3CCl2CH3 Propane, 2,2-dichloro- -1,038.334484 -1,038.334460 -0.000025
CCl3 Trichloromethyl radical -1,418.623495 -1,418.623470 -0.000025
ClNO Nitrosyl chloride -590.085233 -590.085208 -0.000025
S3 Sulfur trimer -1,194.542673 -1,194.542649 -0.000023
C10H8 naphthalene -385.892730 -385.892707 -0.000023
ClS2 Sulfur chloride -1,256.557013 -1,256.556990 -0.000023
C4H11NO Diethylhydroxylamine -288.962560 -288.962538 -0.000023
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- -1,077.651772 -1,077.651750 -0.000022
C4H9N Pyrrolidine -212.581750 -212.581728 -0.000022
C5H12O 2-Pentanol -272.979624 -272.979603 -0.000021
AlCl Aluminum monochloride -702.687361 -702.687340 -0.000021
HCONH2CN2H4 formamide aminomethanimine dimer -320.059653 -320.059633 -0.000020
CH2ClCHClCH3 Propane, 1,2-dichloro- -1,038.336373 -1,038.336353 -0.000020
C4H8O2 1,3-Dioxane -307.666287 -307.666267 -0.000020
N2O4 Dinitrogen tetroxide -410.168259 -410.168239 -0.000020
HCONH2CN2H4 formamide aminomethanimine dimer -319.957186 -319.957166 -0.000019
HCONH2CN2H4 formamide aminomethanimine dimer -320.065977 -320.065957 -0.000019
C6H14 Pentane, 2-methyl- -237.084759 -237.084740 -0.000019
HCONH2CN2H4 formamide aminomethanimine dimer -319.915450 -319.915431 -0.000019
PF3 Phosphorus trifluoride -640.956458 -640.956440 -0.000019
CHOCH(CH3)CH3 Propanal, 2-methyl- -232.458088 -232.458069 -0.000019
C6H14 Hexane -237.085499 -237.085480 -0.000019
C5H12 Pentane -197.771782 -197.771763 -0.000019
C(NH2)H2CH2CH2CH3 1-Butanamine -213.798213 -213.798195 -0.000018
CF4 Carbon tetrafluoride -437.476291 -437.476273 -0.000018
CH3CCl3 Ethane, 1,1,1-trichloro- -1,458.599021 -1,458.599003 -0.000018
Ar Argon atom -527.517142 -527.517124 -0.000018
C5H10S 3-Ethylthio-1-propene -594.716149 -594.716131 -0.000018
CH3C(CH3)ClCH3 Propane, 2-chloro-2-methyl- -618.059615 -618.059598 -0.000018
C4H6OS Dihydro-2-(3H)-thiophenone -629.460878 -629.460861 -0.000017
AlFCl2 Aluminum dichloride fluoride -1,262.880797 -1,262.880780 -0.000017
C5H8 Bicyclo[2.1.0]pentane -195.280246 -195.280229 -0.000017
C6H10 Cyclopentene, 4-methyl- -234.642063 -234.642046 -0.000017
C4H10OS Diethyl sulfoxide -631.816375 -631.816359 -0.000017
CH2ClCHCHCH3 2-Butene, 1-chloro- -616.819196 -616.819179 -0.000016
CH3CHClCH3 Propane, 2-chloro- -578.743621 -578.743604 -0.000016
C6H12 1-Butene, 2,3-dimethyl- -235.851900 -235.851884 -0.000016
C3H5ClO2 Carbonochloridic acid, ethyl ester -727.977305 -727.977289 -0.000016
C5H10 Cyclopropane, 1,1-dimethyl- -196.528817 -196.528801 -0.000016
C4H4N2 Pyrazine -264.317235 -264.317220 -0.000015
C6H5CHCH2 Styrene -309.648272 -309.648256 -0.000015
C6H8 3-Methylenecyclopentene -233.418239 -233.418224 -0.000015
C4H9N Cyclobutylamine -212.556926 -212.556911 -0.000015
CH3CHFCl Ethane, 1-chloro-1-fluoro- -638.656600 -638.656585 -0.000015
C6H5NO2 Nitrobenzene -436.750585 -436.750570 -0.000015
C3H8O2S (Methylsulphonyl)ethane -667.716485 -667.716471 -0.000014
C6H5CHO benzaldehyde -345.573456 -345.573442 -0.000014
CFCl3 Trichloromonofluoromethane -1,518.504917 -1,518.504903 -0.000014
Si2H6 disilane -582.582745 -582.582731 -0.000014
Cl Chlorine atom -460.136256 -460.136242 -0.000014
C4H8S Thiophene, tetrahydro- -555.436600 -555.436586 -0.000013
BHCl2 Borane, dichloro- -945.920209 -945.920195 -0.000013
C4H8O2 Ethene, 1,1-dimethoxy- -307.641648 -307.641635 -0.000013
C6H10 2,4-Hexadiene, (E,Z)- -234.629752 -234.629739 -0.000013
C4H10O 1-Butanol -233.661478 -233.661465 -0.000013
C5H8O Furan, 2,3-dihydro-5-methyl- -270.546321 -270.546308 -0.000013
C4H8Cl2 Butane, 1,3-dichloro- -1,077.651123 -1,077.651110 -0.000013
C6H5CH3 toluene -271.566650 -271.566638 -0.000013
CHCl3 Chloroform -1,419.279123 -1,419.279110 -0.000012
C6H6 Benzene -232.248661 -232.248649 -0.000012
CH2FCl fluorochloromethane -599.331955 -599.331943 -0.000012
C5H5N Pyridine -248.284973 -248.284961 -0.000012
N(CH3)3 Trimethylamine -174.474414 -174.474402 -0.000012
C6H14 Pentane, 3-methyl- -237.083238 -237.083226 -0.000012
C4H10O2 1,3-Butanediol -308.870292 -308.870280 -0.000012
C6H10 1,3-Hexadiene, (Z)- -234.617844 -234.617832 -0.000012
LiOH lithium hydroxide -83.367979 -83.367967 -0.000011
CH2CHCl Ethene, chloro- -538.185403 -538.185391 -0.000011
C5H7N (E)-2-Pentenenitrile -249.466967 -249.466956 -0.000011
C6H8 Bicyclo(3.1.0)hex-2-ene -233.397775 -233.397764 -0.000011
CHOCH2CH2CH3 Butanal -232.458976 -232.458965 -0.000011
C6H8 Bicyclo[2.1.1]hex-2-ene -233.365008 -233.364997 -0.000011
C5H10O Oxetane, 3,3-dimethyl- -271.737983 -271.737972 -0.000011
C5H10S Cyclopentanethiol -594.742320 -594.742309 -0.000011
C2H3NO3 Oxamic acid -358.455906 -358.455896 -0.000011
C4H10O Ethoxy ethane -233.663460 -233.663449 -0.000011
C3H5Cl3 Propane, 1,2,3-trichloro- -1,497.920731 -1,497.920720 -0.000010
SCl sulfur monochloride -858.337608 -858.337598 -0.000010
C5H12O 1-Pentanol -272.974859 -272.974849 -0.000010
CCl2O Phosgene -1,033.714382 -1,033.714372 -0.000010
H2OCH3OCH3 water dimethylether dimer -231.567064 -231.567054 -0.000010
C6H5OH phenol -307.464871 -307.464860 -0.000010
C4H5NO 3-Methylisoxazole -285.357334 -285.357324 -0.000010
CH2Cl2 Methylene chloride -959.696357 -959.696347 -0.000010
SiH3F monofluorosilane -391.180559 -391.180549 -0.000010
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- -303.878951 -303.878941 -0.000010
PO2 Phosphorus dioxide -491.770891 -491.770881 -0.000009
C5H10 Cyclopentane -196.557076 -196.557067 -0.000009
C4H10O Methyl propyl ether -233.658217 -233.658208 -0.000009
HCOOHH2O Formic acid water dimer -266.320802 -266.320793 -0.000009
CH2ClCH2CH2CH3 Butane, 1-chloro- -618.053851 -618.053842 -0.000009
FNO3 Fluorine nitrate -379.991913 -379.991904 -0.000009
C2Cl2 dichloroacetylene -996.499042 -996.499033 -0.000009
C6H10 1,3-Hexadiene, (E)- -234.624868 -234.624859 -0.000009
SSO Disulfur monoxide -871.555513 -871.555504 -0.000009
C3H8S2 1,3-Propanedithiol -915.507680 -915.507672 -0.000009
HCOOHH2O Formic acid water dimer -266.226691 -266.226682 -0.000009
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- -556.642774 -556.642766 -0.000009
C(CH3)3 Tert-butyl radical -157.798326 -157.798317 -0.000009
C5H10O 3-Pentanone -271.785165 -271.785157 -0.000008
C6H10 Cyclopentene, 3-methyl- -234.642186 -234.642177 -0.000008
Cl3PO Phosphoryl chloride -1,797.233524 -1,797.233515 -0.000008
D2S Hydrogen sulfide-d2 -399.385441 -399.385433 -0.000008
C4H6O2 2-Propenoic acid, methyl ester -306.467760 -306.467752 -0.000008
C5H12O Propane, 2-methoxy-2-methyl- -272.974778 -272.974769 -0.000008
C5H12O 1-Butanol, 2-methyl- -272.974127 -272.974119 -0.000008
C6H5NH2 aniline -287.601761 -287.601753 -0.000008
HCOOHH2O Formic acid water dimer -266.326138 -266.326130 -0.000008
C4H8O2 1,3-Dioxolane, 2-methyl- -307.668604 -307.668596 -0.000008
C5H6 3-Penten-1-yne, (E)- -194.054693 -194.054685 -0.000008
CH3CH(CH3)ONO Iso-propyl nitrite -323.643721 -323.643713 -0.000008
H2OCH3OCH3 water dimethylether dimer -231.484980 -231.484972 -0.000008
C2H5N Aziridine -133.919400 -133.919392 -0.000008
CH3CH2NH2 Ethylamine -135.170732 -135.170725 -0.000008
CH3CH2Cl Ethyl chloride -539.426266 -539.426259 -0.000007
C6H5Cl chlorobenzene -691.844974 -691.844967 -0.000007
C4H8OS s-Ethyl thioacetate -630.660602 -630.660594 -0.000007
CH2CH(CH3)2 Isobutyl radical -157.785653 -157.785645 -0.000007
C3H5Cl 1-Propene, 3-chloro- -577.501371 -577.501363 -0.000007
CH3OC2H5 Ethane, methoxy- -194.344307 -194.344299 -0.000007
C5H9N Pentanenitrile -250.696706 -250.696699 -0.000007
C6H10 2-Hexyne -234.606626 -234.606619 -0.000007
C5H8 1,4-Pentadiene -195.297767 -195.297760 -0.000007
H2OHCOOH Water formic acid dimer 1 -266.214799 -266.214792 -0.000007
C6H5F Fluorobenzene -331.482299 -331.482292 -0.000007
Cl2O Dichlorine monoxide -995.478364 -995.478358 -0.000007
CH3CHOHCH3 Isopropyl alcohol -194.353317 -194.353310 -0.000007
H2OHCOOH Water formic acid dimer 1 -266.172059 -266.172052 -0.000007
HCOOHH2O Formic acid water dimer -266.188728 -266.188722 -0.000007
SiCl Clorosilylidyne -749.661192 -749.661186 -0.000006
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- -1,077.652120 -1,077.652114 -0.000006
NH2CH2CH2CH3 1-Propanamine -174.484593 -174.484587 -0.000006
CH3C(SH)HCH2CH3 2-Butanethiol -556.641959 -556.641953 -0.000006
C2HF3 Trifluoroethylene -376.273233 -376.273227 -0.000006
F2O Difluorine monoxide -274.649856 -274.649850 -0.000006
NH2CONHC2H5 Urea, ethyl- -303.884328 -303.884322 -0.000006
C4H10S2 1,4-Butanedithiol -954.822294 -954.822288 -0.000006
CH2CHOCHCH2 Vinyl ether -231.196369 -231.196363 -0.000006
CH3CH2OH Ethanol -155.033805 -155.033799 -0.000006
C5H8 1,3-Butadiene, 2-methyl- -195.310453 -195.310447 -0.000006
CH2C(CH3)OCH3 1-Propene, 2-methoxy- -232.428803 -232.428798 -0.000006
C(CH3)3SH 2-Propanethiol, 2-methyl- -556.643017 -556.643011 -0.000006
CH3N5 5-Aminotetrazole -313.608833 -313.608827 -0.000006
C5H8 Ethenylcyclopropane -195.291780 -195.291775 -0.000006
C2H4N4 1H-Tetrazole, 5-methyl- -297.575910 -297.575904 -0.000006
CH2CHOH ethenol -153.805678 -153.805672 -0.000006
C5H8O Methyl cyclopropyl ketone -270.544099 -270.544093 -0.000006
C5H8O 2H-Pyran, 3,4-dihydro- -270.544374 -270.544369 -0.000006
C3H8 Propane -119.144248 -119.144243 -0.000006
CH2CHCHClCH3 1-Butene, 3-chloro- -616.819023 -616.819018 -0.000005
C2F2 difluoroacetylene -275.736722 -275.736717 -0.000005
C6H10 1,4-Hexadiene, (E)- -234.616397 -234.616391 -0.000005
C2H6O3S Sulfurous acid, dimethyl ester -703.613580 -703.613575 -0.000005
C5H12S 1-Propanethiol, 2,2-dimethyl- -595.952778 -595.952772 -0.000005
CH3CH2SH ethanethiol -478.012896 -478.012890 -0.000005
PN Phosphorus mononitride -396.061835 -396.061830 -0.000005
SiH3 silyl -291.232268 -291.232263 -0.000005
CH4 Methane -40.518389 -40.518383 -0.000005
C5H10 2-Pentene, (Z)- -196.538122 -196.538117 -0.000005
CH3SiH3 methyl silane -331.210877 -331.210872 -0.000005
C6H5CH2CH3 Ethylbenzene -310.880231 -310.880226 -0.000005
C6H5 phenyl -231.561281 -231.561276 -0.000005
C3H6O Propylene oxide -193.108518 -193.108513 -0.000005
BF Boron monofluoride -124.658039 -124.658034 -0.000005
SiH2 silicon dihydride -290.613149 -290.613144 -0.000005
C5H10 1-Butene, 2-methyl- -196.539591 -196.539586 -0.000005
PCl phosphorus chloride -801.511590 -801.511586 -0.000004
C5H8 Cyclopentene -195.327142 -195.327137 -0.000004
NS Mononitrogen monosulfide -452.858661 -452.858657 -0.000004
CHOCH2OH hydroxy acetaldehyde -229.035797 -229.035793 -0.000004
HCONH2CN2H4 formamide aminomethanimine dimer -318.158728 -318.158724 -0.000004
AlF2Cl Aluminum chloride difluoride -902.526407 -902.526403 -0.000004
C3H3N3 1,3,5-Triazine -280.364775 -280.364770 -0.000004
C3H6 Cyclopropane -117.895207 -117.895203 -0.000004
C5H8 1,2-Pentadiene -195.289464 -195.289460 -0.000004
CH3OCHO methyl formate -229.063014 -229.063010 -0.000004
BeO beryllium oxide -89.900370 -89.900366 -0.000004
C5H8O Cyclopentanone -270.572827 -270.572823 -0.000004
CH3CONH2 Acetamide -209.212203 -209.212199 -0.000004
CS2 Carbon disulfide -834.488872 -834.488868 -0.000004
CH3OCH2CN Methoxyacetonitrile -247.260453 -247.260449 -0.000004
HOF Hypofluorous acid -175.522486 -175.522482 -0.000004
C4H9NO Propanamide, 2-methyl- -287.841027 -287.841023 -0.000004
CH3NH2 methyl amine -95.853209 -95.853205 -0.000004
C3H5Cl 1-chloro-1-propene(Z) -577.505510 -577.505506 -0.000004
H2OHCOOH Water formic acid dimer 1 -266.315132 -266.315129 -0.000004
HCl Hydrogen chloride -460.795700 -460.795696 -0.000004
DCl Hydrochloric acid-d -460.795700 -460.795696 -0.000004
Al2 Aluminum diatomic -484.780176 -484.780173 -0.000004
C2H4N4 1H-Tetrazole, 1-methyl- -297.567464 -297.567460 -0.000004
C2H4N2O2 Oxalamide -338.601301 -338.601298 -0.000004
C3H7N Cyclopropylamine -173.240289 -173.240285 -0.000004
C4H10O 1-Propanol, 2-methyl- -233.662568 -233.662564 -0.000003
CH3COCH2CH3 2-Butanone -232.470559 -232.470556 -0.000003
CH3CH2CH2CH3 Butane -158.458047 -158.458044 -0.000003
C3H6O2 1,3-Dioxolane -268.344094 -268.344091 -0.000003
CH3CHCl2 Ethane, 1,1-dichloro- -999.016511 -999.016507 -0.000003
B2H6 Diborane -53.288287 -53.288284 -0.000003
DS Mercapto-d -398.740027 -398.740023 -0.000003
CH2CHCHCH2 1,3-Butadiene -155.992143 -155.992140 -0.000003
CHFCl2 fluorodichloromethane -1,058.922840 -1,058.922837 -0.000003
CH3PH2 Methyl phosphine -382.457778 -382.457775 -0.000003
CP Carbon monophosphide -379.293271 -379.293268 -0.000003
C3H6S3 Carbonotrithioic acid, dimethyl ester -1,312.497465 -1,312.497462 -0.000003
CH3OHH2O methanol water dimer -192.245634 -192.245631 -0.000003
C4H10O Ethanol, 1,1-dimethyl- -233.670958 -233.670955 -0.000003
C5H6S Thiophene, 3-methyl- -592.321520 -592.321517 -0.000003
CH2CHCONH2 Acrylamide -247.291558 -247.291555 -0.000003
CH2CHCH3 Propene -117.907562 -117.907559 -0.000003
C3H8O2 Propylene glycol -269.561338 -269.561335 -0.000003
C5H7N (Z)-2-Pentenenitrile -249.467462 -249.467459 -0.000003
H2OHCOOH Water formic acid dimer 1 -266.309603 -266.309600 -0.000003
OCS Carbonyl sulfide -511.535549 -511.535546 -0.000003
C4H12N2 2-Methyl-1,2-propanediamine -269.142915 -269.142913 -0.000003
BeOH beryllium hydroxide -90.566759 -90.566756 -0.000003
H2OCH3OH water methanol dimer -192.135333 -192.135330 -0.000003
H2CO Formaldehyde -113.861435 -113.861433 -0.000003
AlH aluminum monohydride -242.983019 -242.983016 -0.000003
C3H7SH 1-Propanethiol -517.326702 -517.326699 -0.000003
BeS beryllium sulfide -412.897682 -412.897679 -0.000003
C4H4N2 Succinonitrile -264.301388 -264.301385 -0.000003
FCN Cyanogen fluoride -192.630950 -192.630947 -0.000003
C2H3CCH 1-Buten-3-yne -154.733801 -154.733798 -0.000003
C4H4N2 1,3-Diazine -264.323726 -264.323724 -0.000003
C5H6 Bicyclo[2.1.0]pent-2-ene -194.024374 -194.024372 -0.000003
H2S Hydrogen sulfide -399.385435 -399.385433 -0.000003
FO Oxygen monofluoride -174.869582 -174.869580 -0.000003
H2OCH3OH water methanol dimer -192.250799 -192.250796 -0.000003
C4H4N2 Pyridazine -264.287588 -264.287586 -0.000003
BS boron sulfide -422.969848 -422.969845 -0.000003
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- -616.826253 -616.826250 -0.000002
PH3 Phosphine -343.140283 -343.140281 -0.000002
LiCl lithium chloride -467.796285 -467.796283 -0.000002
CHONH2 formamide -169.888843 -169.888841 -0.000002
N2H4 Hydrazine -111.856448 -111.856446 -0.000002
Mg2 Magnesium diatomic -400.159226 -400.159224 -0.000002
NH2CONH2 Urea -225.260458 -225.260456 -0.000002
CS carbon monosulfide -436.209305 -436.209303 -0.000002
H2OH2CO water formaldehyde dimer -190.953676 -190.953674 -0.000002
CH2CHF Ethene, fluoro- -177.819640 -177.819638 -0.000002
C(CH3)3NH2 2-Propanamine, 2-methyl- -213.803110 -213.803108 -0.000002
MgH2 magnesium dihydride -201.247234 -201.247232 -0.000002
CH3OHH2O methanol water dimer -192.249974 -192.249972 -0.000002
LiH Lithium Hydride -8.081923 -8.081921 -0.000002
C4H5NO Isoxazole, 5-methyl- -285.359310 -285.359308 -0.000002
CH3S thiomethoxy -438.059724 -438.059722 -0.000002
C4H8Cl2 1,4-Dichlorobutane -1,077.648319 -1,077.648317 -0.000002
C4H5N (Z)-2-Butenenitrile -210.154020 -210.154018 -0.000002
HSO3F Fluorosulfonic acid -724.222206 -724.222204 -0.000002
BeH2 beryllium dihydride -15.917469 -15.917467 -0.000002
C4H9NO Butanamide -287.840638 -287.840636 -0.000002
H2OCH3OH water methanol dimer -192.178895 -192.178893 -0.000002
CH2CHCHO Acrolein -191.911973 -191.911972 -0.000002
CHOCHCHCH3 2-Butenal -231.234183 -231.234182 -0.000002
CH3NO2 Methane, nitro- -245.009333 -245.009331 -0.000002
AlF3 Aluminum trifluoride -542.170252 -542.170250 -0.000002
CH2N4 1H-Tetrazole -258.250904 -258.250903 -0.000001
C4H5NS 4-Methylthiazole -608.368503 -608.368501 -0.000001
CH3Cl Methyl chloride -500.108535 -500.108534 -0.000001
CHClCHCH2CH3 (E)-1-Chloro-1-butene -616.818931 -616.818929 -0.000001
C3H4N2 1H-Pyrazole -226.198601 -226.198599 -0.000001
CH3OHH2O methanol water dimer -192.178049 -192.178047 -0.000001
H2OH2CO water formaldehyde dimer -191.021229 -191.021228 -0.000001
NH2CH2CH2COOH β–alanine -323.740329 -323.740328 -0.000001
SiHCl3 Trichlorosilane -1,670.828417 -1,670.828415 -0.000001
CH3OHH2O methanol water dimer -191.071582 -191.071581 -0.000001
C2H5F fluoroethane -179.056423 -179.056422 -0.000001
BCl boron monochloride -484.978340 -484.978339 -0.000001
C3H5 Allyl radical -117.260352 -117.260351 -0.000001
CH3ONO Methyl nitrite -245.007960 -245.007959 -0.000001
H2OHCOOH Water formic acid dimer 2 -266.175587 -266.175586 -0.000001
H2OH2CO water formaldehyde dimer -190.920279 -190.920278 -0.000001
H2OH2O water dimer -151.972383 -151.972382 -0.000001
CH3NC methyl isocyanide -132.716573 -132.716572 -0.000001
C5H6 1-Buten-3-yne, 2-methyl- -194.052894 -194.052892 -0.000001
CH3OO methylperoxy radical -190.215231 -190.215230 -0.000001
CH3NHCH2COOH Sarcosine -323.730261 -323.730260 -0.000001
AlH3 aluminum trihydride -244.204660 -244.204659 -0.000001
H2OCH3OH water methanol dimer -192.246478 -192.246477 -0.000001
HCOOHH2O Formic acid water dimer -264.718539 -264.718538 -0.000001
C5H10 2-Butene, 2-methyl- -196.543579 -196.543578 -0.000001
NH3 Ammonia -56.229128 -56.229129 0.000001
C3H3N acrylonitrile -170.831551 -170.831552 0.000001
C3O2 Carbon suboxide -264.719971 -264.719972 0.000001
NO2 Nitrogen dioxide -205.072205 -205.072206 0.000001
C4H6OS Dihydro-3-(2H)-thiophenone -629.445682 -629.445683 0.000001
C4H6 1-Methylcyclopropene -155.944582 -155.944584 0.000001
NaH sodium hydride -162.852569 -162.852571 0.000001
C2H4N4 2H-Tetrazole, 2-methyl- -297.574406 -297.574407 0.000001
Na Sodium atom -162.279880 -162.279881 0.000001
H2OH2O water dimer -152.935995 -152.935996 0.000001
C3H7OH 1-Propanol -194.347500 -194.347502 0.000001
H2O Water -76.434048 -76.434049 0.000001
CH2CHSCHCH2 Divinyl sulfide -554.169725 -554.169726 0.000001
PS phosphorus sulfide -739.517318 -739.517319 0.000001
H2O Water -76.464155 -76.464156 0.000001
H2OHCOOH Water formic acid dimer 2 -264.690943 -264.690945 0.000001
C2H6O2 1,2-Ethanediol -230.235714 -230.235715 0.000001
C2H4 Ethylene -78.587457 -78.587459 0.000001
LiNa lithium sodium -169.800450 -169.800451 0.000001
H2OCH3OH water methanol dimer -191.071860 -191.071861 0.000001
SiS silicon monosulfide -687.695073 -687.695074 0.000001
C5H8 Cyclobutane, methylene- -195.295189 -195.295190 0.000002
C3H4 cyclopropene -116.619040 -116.619041 0.000002
C3H7 Isopropyl radical -118.478154 -118.478156 0.000002
C5H8 Spiropentane -195.271522 -195.271523 0.000002
C2H4O Ethylene oxide -153.786260 -153.786262 0.000002
C4H8O Cyclobutanol -232.425002 -232.425003 0.000002
H2OH2O water dimer -152.939678 -152.939680 0.000002
H2CO Formaldehyde -114.500471 -114.500473 0.000002
CH3CHO Acetaldehyde -153.830118 -153.830120 0.000002
H2NCH2COOH Glycine -284.423454 -284.423456 0.000002
Al Aluminum atom -242.368234 -242.368235 0.000002
SiO2 silicon dioxide -439.928113 -439.928115 0.000002
C2H6N2O2 Dimethylnitroamine -339.656556 -339.656557 0.000002
CH2NN diazomethane -148.739257 -148.739259 0.000002
CH3CH(NH2)CH3 2-Propanamine -174.487272 -174.487274 0.000002
H2O Water -76.466197 -76.466198 0.000002
C3H5Cl 1-chloro-1-propene(E) -577.505264 -577.505266 0.000002
C4H2N2 Fumaronitrile -263.069799 -263.069801 0.000002
C6H8 trans-2,3,4-Hexatriene -233.369902 -233.369904 0.000002
CH2CO Ketene -152.598471 -152.598473 0.000002
C2H5 Ethyl radical -79.157866 -79.157868 0.000002
AlS Aluminum sulfide -640.618558 -640.618560 0.000002
C3H3NO Oxazole -246.069878 -246.069880 0.000002
C2H2O2 Ethanedial -227.818629 -227.818631 0.000002
CH3CH2CH2CN Butanenitrile -211.382907 -211.382909 0.000002
C5H12S 1-Butanethiol, 2-methyl- -595.952071 -595.952073 0.000002
HCS Thioformyl radical -436.804175 -436.804177 0.000002
P2 Phosphorus diatomic -682.688943 -682.688945 0.000002
CH3CO Acetyl radical -153.179833 -153.179835 0.000002
MgH magnesium monohydride -200.632219 -200.632221 0.000002
CH2ClCH2Cl Ethane, 1,2-dichloro- -999.019008 -999.019010 0.000002
C5H6 3-Penten-1-yne, (Z)- -194.054815 -194.054817 0.000002
CH3SSCH3 Disulfide, dimethyl -876.207515 -876.207517 0.000002
NaOH sodium hydroxide -238.110188 -238.110190 0.000002
C4H6 Cyclobutene -155.973262 -155.973265 0.000002
O2 Oxygen diatomic -150.320038 -150.320040 0.000002
C4H7NO Ethoxyacetonitrile -286.577621 -286.577623 0.000002
H2OH2O water dimer -152.877718 -152.877720 0.000002
C4H6 Methylenecyclopropane -155.962637 -155.962639 0.000002
CF2O Carbonic difluoride -313.007949 -313.007951 0.000002
C5H8 1,3-Pentadiene, (E)- -195.312245 -195.312248 0.000002
C4H6O Cyclobutanone -231.228583 -231.228586 0.000002
CH2CHCH2CH2Cl 1-Butene, 4-chloro- -616.815871 -616.815874 0.000002
NH2CN cyanamide -148.780062 -148.780065 0.000002
C4H4O2 2-Oxetanone, 4-methylene- -305.237819 -305.237821 0.000002
C3H7NO Propanamide -248.526849 -248.526851 0.000002
NH3NH3 Ammonia Dimer -113.179172 -113.179174 0.000003
H2OHCOOH Water formic acid dimer 2 -266.217721 -266.217723 0.000003
C6H14 Butane, 2,3-dimethyl- -237.082503 -237.082506 0.000003
NH3NH3 Ammonia Dimer -113.181671 -113.181674 0.000003
H2OCH3OCH3 water dimethylether dimer -231.445126 -231.445129 0.000003
ClO Monochlorine monoxide -535.292266 -535.292268 0.000003
C3H6N2 3-Aminopropionitrile -227.408821 -227.408824 0.000003
C6H12 Cyclobutane, ethyl- -235.842095 -235.842098 0.000003
C4H6OS Vinyl sulfoxide -629.339319 -629.339322 0.000003
H2OHCOOH Water formic acid dimer 2 -266.312843 -266.312845 0.000003
PH2 Phosphino radical -342.504213 -342.504216 0.000003
C4H4O Furan -230.020582 -230.020585 0.000003
PH phosphorus monohydride -341.877168 -341.877171 0.000003
HO2 Hydroperoxy radical -150.899154 -150.899157 0.000003
SiH3Cl chlorosilane -751.531058 -751.531061 0.000003
HCOOC2H5 Formic acid, ethyl ester -268.382095 -268.382098 0.000003
H2OCH3OCH3 water dimethylether dimer -230.172249 -230.172252 0.000003
C6H12 2-Pentene, 3-methyl-, (E)- -235.855791 -235.855794 0.000003
H2CCCCH2 Butatriene -154.730753 -154.730756 0.000003
C3H4O Cyclopropanone -191.880739 -191.880742 0.000003
C6H6 Fulvene -232.191326 -232.191329 0.000003
C4H5N Pyrrole -210.165891 -210.165894 0.000003
CHClCCl2 Trichloroethylene -1,457.365681 -1,457.365684 0.000003
H2OH2O water dimer -152.830332 -152.830336 0.000003
C4H10O Propane, 2-methoxy- -233.657606 -233.657610 0.000003
C3H4O2S 2H-Thiete-1,1-dioxide -665.239747 -665.239751 0.000003
AlO Aluminum monoxide -317.611324 -317.611327 0.000003
C6H8 cis-2,3,4-Hexatriene -233.369900 -233.369904 0.000004
CH2CCH2 allene -116.657673 -116.657676 0.000004
NH3NH3 Ammonia Dimer -113.103295 -113.103299 0.000004
CH3NHCH3 Dimethylamine -135.162852 -135.162855 0.000004
AlH2 aluminum dihydride -243.566409 -243.566413 0.000004
C2H6N2O Urea, methyl- -264.567956 -264.567960 0.000004
CH3NO3 Methyl nitrate -320.189438 -320.189442 0.000004
CH2NH Methanimine -94.627215 -94.627219 0.000004
CH3CH(CH3)CH3 Isobutane -158.458805 -158.458809 0.000004
CH2CCHCH3 1,2-Butadiene -155.975817 -155.975821 0.000004
CH3SHC(CH3)HCH3 1-Propanethiol, 2-methyl- -556.640081 -556.640084 0.000004
CH3SOCH3 Dimethyl sulfoxide -553.186932 -553.186936 0.000004
C6H12 2-Pentene, 3-methyl-, (Z)- -235.855600 -235.855604 0.000004
C5H12S Butane, 1-(methylthio)- -595.955682 -595.955686 0.000004
CH3CHF2 Ethane, 1,1-difluoro- -278.301606 -278.301610 0.000004
C3H4N2 1H-Imidazole -226.214554 -226.214559 0.000004
C4H9ClO 1-Chloro-2-ethoxyethane -693.257136 -693.257140 0.000004
F Fluorine atom -99.715531 -99.715535 0.000004
C2H6 Ethane -79.830416 -79.830421 0.000004
C5H7N 1H-Pyrrole, 1-methyl- -249.477847 -249.477851 0.000004
C6H8 1,3,5-Hexatriene, (E)- -233.398548 -233.398552 0.000005
C5H6 1,3-Cyclopentadiene -194.101058 -194.101062 0.000005
C2H3OC2H5 Ethene, ethoxy- -232.429908 -232.429912 0.000005
PCl5 Phosphorus pentachloride -2,642.356834 -2,642.356839 0.000005
H2OHCOOH Water formic acid dimer 2 -266.318288 -266.318292 0.000005
B Boron atom -24.654349 -24.654354 0.000005
C3H4O2 β–Propiolactone -267.153532 -267.153537 0.000005
H2ONH3 Water Ammonia Dimer -133.064761 -133.064766 0.000005
C5H11N Piperidine -251.904372 -251.904377 0.000005
CCl carbon monochloride -498.131258 -498.131263 0.000005
C3H4O2 2-Propenoic acid -267.159834 -267.159839 0.000005
SiH4 Silane -291.883686 -291.883691 0.000005
CH3CHCHCH3 2-Butene, (E)- -157.226906 -157.226911 0.000005
NH3NH3 Ammonia Dimer -113.139736 -113.139741 0.000005
AlCl3 Aluminum trichloride -1,623.233267 -1,623.233272 0.000005
B2Cl4 Diboron tetrachloride -1,890.645779 -1,890.645784 0.000005
HNO2 Nitrous acid -205.695212 -205.695217 0.000005
CH3CHNOH Acetaldoxime -209.131389 -209.131395 0.000005
C6H8 1,4-Cyclohexadiene -233.418497 -233.418503 0.000005
O3 Ozone -225.406454 -225.406459 0.000005
P2H4 H2PPH2 -685.095070 -685.095075 0.000005
CH3CHCHCH3 2-Butene, (Z)- -157.224769 -157.224774 0.000005
C5H10O 2H-Pyran, tetrahydro- -271.770635 -271.770641 0.000005
C4H8O2 Ethyl acetate -307.695495 -307.695501 0.000005
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile -248.193710 -248.193715 0.000005
CH2C(CH3)CH3 1-Propene, 2-methyl- -157.227286 -157.227291 0.000006
C6H8 Bicyclo[2.2.0]hex-1(4)-ene -233.316593 -233.316598 0.000006
C6H8 1,3-Cyclohexadiene -233.418911 -233.418916 0.000006
CCl2 dichloromethylene -958.383064 -958.383070 0.000006
LiO lithium oxide -82.681264 -82.681270 0.000006
P4 Phosphorus tetramer -1,365.441822 -1,365.441828 0.000006
C3H10N2 1,2-Diaminopropane -229.827654 -229.827660 0.000006
C5H7N (E)-3-Pentenenitrile -249.463131 -249.463137 0.000006
CH2F2 Methane, difluoro- -238.973195 -238.973201 0.000006
C6H12 Pentane, 3-methylene- -235.851814 -235.851821 0.000006
C6H10 2,4-Hexadiene, (E,E)- -234.632026 -234.632032 0.000006
C6H10 1-Hexyne -234.594718 -234.594724 0.000006
C4H5N Cyclopropanecarbonitrile -210.137583 -210.137590 0.000006
C3H3NO Isoxazole -246.034708 -246.034715 0.000006
C4H6O2 2,3-Butanedione -306.476016 -306.476022 0.000006
SiCl4 Silane, tetrachloro- -2,130.472833 -2,130.472840 0.000006
C5H10 2-Pentene, (E)- -196.539437 -196.539444 0.000007
NH2COOC2H5 Urethane -323.744806 -323.744813 0.000007
C4H6S Thiophene, 2,3-dihydro- -554.204194 -554.204201 0.000007
N(CH3)2CONH2 Urea, N,N-dimethyl- -303.877376 -303.877383 0.000007
CH3OCH3 Dimethyl ether -155.025044 -155.025051 0.000007
C2H5NO3 Nitric acid, ethyl ester -359.508714 -359.508722 0.000007
BHF2 Difluoroborane -225.245303 -225.245310 0.000007
C6H10 1-Butyne, 3,3-dimethyl- -234.595091 -234.595099 0.000008
CH2ClCH2CH3 Propane, 1-chloro- -578.740156 -578.740164 0.000008
CH2CHCH2CH3 1-Butene -157.221065 -157.221072 0.000008
CHClCHCl Ethene, 1,2-dichloro-, (Z)- -997.778564 -997.778571 0.000008
CH2ClCHCl2 1,1,2-trichloroethane -1,458.604519 -1,458.604527 0.000008
CH3CHS Thioacetaldehyde -476.788080 -476.788088 0.000008
H2SO4 Sulfuric acid -700.203055 -700.203062 0.000008
HNO3 Nitric acid -280.878552 -280.878560 0.000008
Na2Cl2 Disodium dichloride -1,245.198536 -1,245.198544 0.000008
C5H8 2,3-Pentadiene -195.293864 -195.293872 0.000008
C5H6 Cyclopropylacetylene -194.036507 -194.036515 0.000008
C3H6O3 1,3,5-Trioxane -343.565379 -343.565388 0.000008
PCl3 Phosphorus trichloride -1,721.999089 -1,721.999097 0.000008
NaF sodium fluoride -262.157453 -262.157461 0.000008
SO2 Sulfur dioxide -548.587479 -548.587488 0.000008
C6H10 2,4-Hexadiene, (Z,Z)- -234.627156 -234.627165 0.000008
C5H8 1,2-Butadiene, 3-methyl- -195.294206 -195.294215 0.000009
MgCl2 Magnesium dichloride -1,120.630674 -1,120.630683 0.000009
NF nitrogen fluoride -154.435915 -154.435924 0.000009
H2S2 HSSH -797.571777 -797.571786 0.000009
SO Sulfur monoxide -473.352481 -473.352491 0.000009
C3H7ONO Propyl nitrite -323.638922 -323.638932 0.000009
CH3CHSHCH3 2-Propanethiol -517.328812 -517.328821 0.000009
C4H7NO 2-Pyrrolidinone -286.630100 -286.630109 0.000009
C4H10O 2-Butanol, (.+/-.)- -233.667443 -233.667452 0.000009
C2H6N2O2 (E)-Azodioxymethane -339.626679 -339.626689 0.000010
CH2O2 Dioxirane -189.615543 -189.615552 0.000010
CH2SHCH2SH 1,2-Ethanedithiol -876.193321 -876.193330 0.000010
C5H12S 1-Butanethiol, 3-methyl- -595.951967 -595.951977 0.000010
O Oxygen atom -75.060612 -75.060621 0.000010
P Phosphorus atom -341.258080 -341.258090 0.000010
C4H6N2 1H-Imidazole, 2-methyl- -265.537266 -265.537276 0.000010
S2 Sulfur diatomic -796.362880 -796.362890 0.000010
CHCCH2CH3 1-Butyne -155.966867 -155.966877 0.000010
C4H10O2 Ethane, 1,2-dimethoxy- -308.855947 -308.855957 0.000010
C3H5ClO Oxirane, (chloromethyl)- -652.701340 -652.701350 0.000010
C2H6O2S Dimethyl sulfone -628.400813 -628.400823 0.000010
KF Potassium Fluoride -699.756088 -699.756099 0.000010
CH2CClCH2CH3 1-Butene, 2-chloro- -616.820223 -616.820234 0.000011
C4H6O Furan, 2,3-dihydro- -231.221786 -231.221797 0.000011
MgOH magnesium hydroxide -275.908750 -275.908762 0.000011
C6H10 1,5-Hexadiene -234.609635 -234.609647 0.000012
OClO Chlorine dioxide -610.417258 -610.417270 0.000012
C3H8O2 Methane, dimethoxy- -269.542453 -269.542465 0.000012
C3H8O3 1,2,3-Propanetriol -344.763444 -344.763456 0.000012
C4H12N2 1,2-Butanediamine -269.140470 -269.140482 0.000012
C5H11N Cyclopentanamine -251.900177 -251.900189 0.000012
LiBr Lithium Bromide -2,579.313617 -2,579.313630 0.000012
C5H12O 1-Butanol, 3-methyl- -272.972278 -272.972290 0.000012
N2F2 Dinitrogen difluoride, (E)- -309.008521 -309.008533 0.000013
C5H10S Thiophene, tetrahydro-3-methyl- -594.750059 -594.750071 0.000013
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- -213.797622 -213.797635 0.000013
C4H10O2 1,1-Dimethoxyethane -308.862229 -308.862242 0.000013
CH3SCH3 Dimethyl sulfide -478.013808 -478.013823 0.000014
SCl2 Sulfur dichloride -1,318.554958 -1,318.554973 0.000015
C6H8 1,3,5-Hexatriene, (Z)- -233.395507 -233.395521 0.000015
C5H12 Butane, 2-methyl- -197.771116 -197.771131 0.000015
C3H4S3 1,3-Dithiolane-2-thione -1,311.291417 -1,311.291432 0.000015
C6H10 Cyclopentene, 1-methyl- -234.648126 -234.648142 0.000016
C3H6O Oxetane -193.105015 -193.105030 0.000016
CH3COF Acetyl fluoride -253.092204 -253.092219 0.000016
C6H12 1-Hexene -235.847657 -235.847674 0.000016
C5H10S 2H-Thiopyran, tetrahydro- -594.752989 -594.753006 0.000016
C5H12S 2-Butanethiol, 2-methyl- -595.954027 -595.954043 0.000017
FNO Nitrosyl fluoride -229.702511 -229.702528 0.000017
C2Cl4 Tetrachloroethylene -1,916.949404 -1,916.949421 0.000017
NH2CSNH2 Thiourea -548.215629 -548.215646 0.000017
LiF lithium fluoride -107.417614 -107.417631 0.000017
CF2Cl2 difluorodichloromethane -1,158.159242 -1,158.159260 0.000017
C5H12S Ethyl propyl sulfide -595.956277 -595.956295 0.000017
CHF2Cl difluorochloromethane -698.572028 -698.572045 0.000017
CHClCHCl Ethene, 1,2-dichloro-, (E)- -997.778379 -997.778396 0.000018
C5H10O 2-Butanone, 3-methyl- -271.781283 -271.781300 0.000018
SO3 Sulfur trioxide -623.759192 -623.759210 0.000018
CH2CF2 Ethene, 1,1-difluoro- -277.058678 -277.058696 0.000018
CH3COCl Acetyl Chloride -613.445898 -613.445917 0.000019
CH3CCCH3 2-Butyne -155.978958 -155.978977 0.000019
CH2CCl2 Ethene, 1,1-dichloro- -997.775291 -997.775310 0.000019
SO2Cl2 Sulfuryl chloride -1,468.941981 -1,468.941999 0.000019
C6H12 Cyclohexane -235.880436 -235.880455 0.000019
CH3C(NH2)HCH2CH3 2-Butanamine -213.800138 -213.800158 0.000020
C4H8O2 1,4-Dioxane -307.658240 -307.658260 0.000020
BF3 Borane, trifluoro- -324.553220 -324.553240 0.000020
FO2 Dioxygen monofluoride -250.054798 -250.054818 0.000020
MgO magnesium oxide -275.216197 -275.216218 0.000021
C2F4 Tetrafluoroethylene -475.499596 -475.499617 0.000021
SiCl2 Dichlorosilylene -1,209.950384 -1,209.950406 0.000022
NF2 Difluoroamino radical -254.262475 -254.262498 0.000022
C2H5SC2H5 Diethyl sulfide -556.642533 -556.642557 0.000024
C4H6S Thiophene, 2,5-dihydro- -554.204319 -554.204343 0.000024
CF2 Difluoromethylene -237.689754 -237.689779 0.000026
CH5N3S Hydrazinecarbothioamide -603.535695 -603.535721 0.000026
NaO sodium monoxide -237.432342 -237.432368 0.000026
CH3CF3 Ethane, 1,1,1-trifluoro- -377.554903 -377.554931 0.000028
ClNO2 Nitryl chloride -665.261237 -665.261266 0.000029
B2F4 Diboron tetrafluoride -449.293441 -449.293473 0.000032
CF3CN Acetonitrile, trifluoro- -430.446509 -430.446541 0.000032
ClFO3 Perchloryl fluoride -785.311760 -785.311793 0.000033
F3NO Nitrogen trifluoride oxide -429.246725 -429.246758 0.000033
CHF3 Methane, trifluoro- -338.225922 -338.225957 0.000035
CF3 Trifluoromethyl radical -337.550988 -337.551026 0.000038
CF3Cl Methane, chlorotrifluoro- -797.816720 -797.816761 0.000041
C2F6 hexafluoroethane -675.254865 -675.254913 0.000048
NF3 Nitrogen trifluoride -354.071263 -354.071311 0.000048
SF6 Sulfur Hexafluoride -997.106744 -997.106812 0.000068
ClOO Chlorine dioxide -610.463903 -610.463980 0.000077
CCl4 Carbon tetrachloride -1,878.854167 -1,878.854249 0.000082
C6H4 (E)-Hexa-1,5-diyne-3-ene -230.881321 -230.881405 0.000084
C3H6S Thietane -516.095795 -516.096060 0.000265
H2OCH3OCH3 water dimethylether dimer -231.560909 -231.562074 0.001165
CH3CH2O Ethoxy radical -154.368945 -154.370494 0.001548
Si2 Silicon diatomic -578.902011 -578.907951 0.005941
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Only show energy differences greater than 50 microhartrees.