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Comparison of experiment and theory for aHCC

Species with coordinate aHCC
Species Name
C3H8O2 Propylene glycol
C4H10O Ethoxy ethane
CH3CONH2 Acetamide
CH3COCH3- acetone anion
CH3COCH3 Acetone
C6H6 Benzene
CH3CCl3 Ethane, 1,1,1-trichloro-
C2H6 Ethane
C2H6+ ethane cation
C2H4- Ethylene anion
C2H4 Ethylene
C2H4+ Ethylene cation
C2H2 Acetylene
C2H2+ acetylene cation
C2H5Br Ethyl bromide
C3H8 Propane
CH3CCH propyne
CH3CH2Cl Ethyl chloride
CH2CHCl Ethene, chloro-
CH2CHF Ethene, fluoro-
CH2CHF+ fluoroethene cation
CH3CH2NH2 Ethylamine
CH3CN- acetonitrile anion
CH3CN Acetonitrile
CH3CN+ Acetonitrile cation
CH3CHO Acetaldehyde
CH3CH2SH ethanethiol
C3H6 Cyclopropane
C2H4O Ethylene oxide
CH3CH(CH3)CH3 Isobutane
CH3CHClCH3 Propane, 2-chloro-
CH3CHSHCH3 2-Propanethiol
CH3CHCl2 Ethane, 1,1-dichloro-
CH2CCl2 Ethene, 1,1-dichloro-
CH3CHF2 Ethane, 1,1-difluoro-
CH2CF2 Ethene, 1,1-difluoro-
C5H8 1,3-Butadiene, 2-methyl-
C5H6 1-Buten-3-yne, 2-methyl-
CHOCH(CH3)CH3 Propanal, 2-methyl-
CH3CHClCH2CH3 Butane, 2-chloro-
CH2ClCHClCH3 Propane, 1,2-dichloro-
CH3COCH2CH3 2-Butanone
CH2ClCHCl2 1,1,2-trichloroethane
CHClCCl2 Trichloroethylene
HOCH2COOH Hydroxyacetic acid
C3H5Cl3 Propane, 1,2,3-trichloro-
C6H5CN phenyl cyanide
CH3CH2CH2CH3 Butane
CH2CHCH2CH3 1-Butene
CH2CHCHO Acrolein
C3H7SH 1-Propanethiol
CH2ClCH2Cl Ethane, 1,2-dichloro-
C3H3N acrylonitrile
C3H3N+ acrylonitrile cation
C2H8N2 Ethylenediamine
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
C2H2O2 Ethanedial
C2H2O2+ Ethanedial cation
C4H2O3 Maleic Anhydride
C6H5CH3 toluene
C6H5Cl chlorobenzene
C5H12 Pentane
CH2ClCH2CH2CH3 Butane, 1-chloro-
C3H2N2 Malononitrile
CH2CHOCHCH2 Vinyl ether
C4H5N Pyrrole
C4H4O Furan
C4H4O+ Furan cation
C4H4S Thiophene
C6H14 Hexane
C4H4N2 Succinonitrile
C4H10O2 Ethane, 1,2-dimethoxy-
C6H12 Cyclohexane
C6H10 cyclohexene
C5H5N Pyridine
CH2C(CH3)CH3 1-Propene, 2-methyl-
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
CH3CH2CHO Propanal
C4H8O2 Ethyl acetate
C7H16 heptane
C2H5N Aziridine
CHClCHCl Ethene, 1,2-dichloro-, (Z)-
C4H6 Bicyclo[1.1.0]butane
C8H8 cubane
C4H8 cyclobutane
C5H10 Cyclopentane
C3H4N2 1H-Pyrazole
C3H3NO Isoxazole
C3H3NO Oxazole
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
C2H5F fluoroethane
C2HF3 Trifluoroethylene
C2HF3+ Trifluoroethylene cation
C2H4S Thiirane
CH3CF3 Ethane, 1,1,1-trifluoro-
C4H6O2 2,3-Butanedione
C6H5F Fluorobenzene
CH2CCH2 allene
CH2CO Ketene
CH2CO+ Ketene cation
C5H12 Propane, 2,2-dimethyl-
C6H6 Fulvene
CH3CCCH3 2-Butyne
C3H6O Oxetane
C3H8O2 1,3-Propanediol
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl-
CH3CH(CH3)ONO Iso-propyl nitrite
C4H10O Methyl propyl ether
CH2CHOH ethenol
CH3COF Acetyl fluoride
C5H8 1,4-Pentadiene
CH2ClCHCHCH3 2-Butene, 1-chloro-
CH3CCl2CH3 Propane, 2,2-dichloro-
C6H12 (E)-3-methylpent-2-ene
C2H4F2 1,2-difluoroethane
CH3SCH2CH3 Ethane, (methylthio)-
C5H10 2-Pentene, (Z)-
C4H5N (E)-2-Butenenitrile
C8H8 cyclooctatetraene
C5H10 2-Pentene, (E)-
C2H3CCH 1-Buten-3-yne
C5H8 Ethenylcyclopropane
C6H8 Bicyclo[3.1.0]hex-2-ene
C5H8O Methyl cyclopropyl ketone
C4H6 Cyclobutene
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
C5H4O2 4-Cyclopentene-1,3-dione
C5H8 Cyclobutane, methylene-
C2H2F2 Ethene, 1,2-difluoro-, (Z)-
C2H2F2 Ethene, 1,2-difluoro-, (E)-
C4H6O Furan, 2,5-dihydro-
C4H6S Thiophene, 2,5-dihydro-
C3H5 Allyl radical
C3H5+ Allyl cation
C2H- Ethynyl anion
C2H Ethynyl radical
C2H+ Ethynyl cation
CH3CH2O Ethoxy radical
C2H3- vinyl anion
C2H3 vinyl
C2H3+ vinyl cation
HCCF Fluoroacetylene
HCCF+ fluoroacetylene cation
C3H4 cyclopropene
H2CCCCH2 Butatriene
C4H6 1-Methylcyclopropene
CHOCHCHCH3 2-Butenal
C5H7N Cyclobutanecarbonitrile
C4H5N Cyclopropanecarbonitrile
C3H4O Methylketene
C4H6 Methylenecyclopropane
C5H6 Cyclopropylacetylene
CH3CHS Thioacetaldehyde
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 2.8720 2.9745 2.8752 2.8753 4.0747 2.8759 4.4177 2.8740 2.9729 2.9719 2.8736 0.324 6.1727 2.8762 2.8757 1.7124 2.9741 2.9716 0.624 3.133 0.418 0.418 0.44 0.8105
ROHF 1.97 0.88 0.88 0.68 1.08 0.98 0.88 1.08 0.88 0.97 0.34   0.25 0.98 0.88 0.25 0.25 0.25 0.25          
density functional LSDA 2.9745 3.0751 3.0751 2.9751 2.9751 3.0741 2.9751 2.9751 3.0741 3.0741 0.528 0.424 7.658 3.0751 2.9751 0.612 2.9744 7.560 0.612   0.44 0.44 0.44  
SVWN 0.328 6.2721 0.428 0.628 6.2721 7.658 6.2721 7.658 7.658 7.658 0.528 0.424 6.3677 7.658 7.658 0.612 7.658 7.658 0.612   0.44 0.44 0.44  
BLYP 2.8697 3.0751 3.1662 2.9754 4.3756 2.9754 2.9754 3.0650 2.9713 7.5707 0.428 0.324 7.358 2.9717 2.9712 0.512 2.9659 8.145 0.512   0.54 0.64 0.64  
B1B95 2.9721 3.0739 2.9739 2.9735 2.9733 2.9739 2.9747 2.9729 2.9725 2.9715 0.428 0.324 7.558 2.9739 2.9739 0.412 2.9719 3.7379 0.412   0.48 0.48 0.54  
B3LYP 2.8738 3.0733 2.9750 2.9747 2.9743 2.9754 2.9755 2.8754 5.7119 7.3763 8.0617 0.324 6.4714 2.9754 10.2743 2.627 3.3433 4.5727 0.624 3.233 0.518 0.518 0.54 0.8105
B3LYPultrafine 0.428 7.458 0.328 0.528 2.9665 7.358 4.3190 7.358 0.428 0.528 0.428 0.324 7.358 7.358 3.2489 0.412 7.358 2.8763 0.412   0.54 0.54 0.54  
B3PW91 5.9103 2.9750 2.9754 2.9750 2.9704 2.9754 3.0657 2.9746 5.8119 7.5707 0.428 0.324 7.458 2.9747 2.9744 0.512 2.9659 4.6155 0.512   0.54 0.54 0.54  
mPW1PW91 5.3144 3.0740 4.4241 2.9736 2.9728 2.9732 2.9731 2.9740 2.9743 7.5707 0.428 0.324 7.458 2.9740 3.4404 0.412 3.0642 7.360 0.412   0.44 0.54 0.54  
M06-2X 7.158 7.658 4.9520 7.358 6.2719 7.558 7.558 7.558 7.658 4.7163 0.328 0.224 7.558 7.558 4.7163 0.312 7.658 4.7163 0.312   0.34 0.44 0.44  
PBEPBE 6.0103 3.1702 5.4148 5.2148 3.0708 2.9720 2.9720 2.9720 2.9743 7.5710 7.8662 0.424 7.458 3.0702 3.0706 0.512 7.074 16.5268 0.512   0.54 0.54 0.54 0.9105
PBEPBEultrafine 0.428 7.658 0.328 0.528 2.8716 7.458 7.458 7.458 0.428 0.528 0.428 0.424 7.458 7.458 7.458 0.512 7.458 7.458 0.512   0.54 0.54 0.54  
PBE1PBE 7.058 7.658 7.658 7.358 6.1723 7.458 7.458 7.458 7.558 7.458 0.428 0.324 7.458 7.458 7.458 0.412 7.458 7.458 0.412   0.44 0.54 0.44  
HSEh1PBE 7.058 6.5725 7.658 7.358 6.5733 7.458 6.2719 7.458 7.458 7.458 0.428 0.324 7.458 7.458 6.5725 0.412 7.458 7.458 0.412   0.44 0.54 0.54  
TPSSh   9.934 10.034 9.534 4.3763 9.734 4.3763 9.734   4.4731     9.734 9.734 4.3763   9.734 9.734     0.54 0.54 0.54  
wB97X-D 12.517 13.517 4.3732 12.917 4.3732 13.317 4.4724 13.217 4.3732 13.317     4.5724 4.4724 4.3734   13.317 4.3732         0.44  
B97D3   4.4736     4.3724       4.4724                 4.3728         0.54  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 5.7115 3.0752 2.9759 2.9749 4.3744 2.9759 2.9732 4.3749 2.9743 3.3469 0.228 0.224 6.5709 2.9766 3.0610 0.317 3.6366 3.6401 0.317 3.230 0.220 0.220 0.14 0.8105
MP2=FULL 5.6120 3.4438 4.2275 4.1275 2.8755 3.1635 3.1650 3.0709 6.0119 4.5230 0.328 0.224 7.660 3.4435 3.4468 0.317 7.269 4.7165 0.317 3.033 0.220 0.220 0.14 0.8105
ROMP2         0.01 0.01 0.01             0.01                 0.14  
MP3 0.328 0.428 0.428 0.528 3.0680 0.328 4.2763 0.328 0.228 0.328 0.228 0.224 7.658 7.658 7.658 0.312 0.228 0.228     0.34 0.34 0.34  
MP3=FULL   13.917 13.917 13.417 4.2763 13.617 4.5688 13.517 13.717 13.617     10.630 10.530 10.630   13.617 13.617     0.34 0.34 0.24  
MP4 1.048 5.0186 0.436 0.536 4.1258 0.328 0.228 0.332 6.775 0.539 0.228 0.224 7.658 7.658 6.774 0.212 7.658 8.546 0.212   0.34 0.24 0.24  
MP4=FULL 0.428 7.758 0.428 0.528 7.558 0.328 0.328 0.328 7.758 0.328 0.328 0.224 0.224 7.658 7.758 0.312 7.557 8.445 0.312   0.34 0.24 0.24  
B2PLYP 8.638 9.438 9.438 9.038 6.2714 9.238 2.528 9.138 2.722 4.9143 0.48 0.44 9.834 9.238 4.4704 0.44 9.238 4.9143 0.44   0.34 0.44 0.44  
B2PLYP=FULL 9.134 8.644 9.934 9.534 8.544 9.734 8.544 9.734 9.834 9.734     9.834 9.834 9.834   9.734 9.734     0.34 0.44 0.44  
B2PLYP=FULLultrafine 12.517 13.717 13.717 13.217 3.0639 13.417 13.417 13.317 13.517 13.517     13.517 13.517 13.517   13.417 13.417         0.44  
Configuration interaction CID 0.429 4.8188 5.4152 5.2152 3.2580 1.237 1.135 5.4156 0.233 0.639 0.228 0.224 0.224 1.135 0.228 0.312 0.228 0.228     0.44 0.34 0.34  
CISD 0.429 5.0178 5.4152 5.2152 3.2581 1.422 1.135 5.4153 0.233 0.639 0.228 0.224 0.224 1.135 0.228 0.312 0.228 0.228     0.34 0.34 0.34  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 2.174 3.1633 4.7217 4.4242 3.3450 4.2255 4.0233 3.5394 3.0439 4.4191 0.228 0.224 7.658 4.1250 4.5182 0.312 7.362 1.7149     0.34 0.34 0.34  
QCISD(T) 0.428 0.428 0.428 0.528 25.2178 0.328 1.131 8.048 1.446 0.328 0.228 0.224 2.042 1.852 7.658 0.312 7.557 8.645 0.212   0.34 0.34 0.24  
QCISD(T)=FULL         10.430   10.530             10.630 13.817   10.529 13.717         0.24  
QCISD(TQ) 0.328 0.428 0.422 0.522 8.345 0.328 0.229 0.322 0.228 0.328 0.228 0.310 0.218 8.445 0.213   0.229 0.03            
Coupled Cluster CCD 2.174 4.5240 4.6223 4.4238 3.0619 4.4235 5.2156 4.3242 5.999 6.096 0.328 0.224 7.658 4.1249 6.189 0.312 7.362 7.362 0.02   0.318 0.318 0.34  
CCSD 0.328 0.428 0.428 0.528 4.6200 0.328 1.131 0.432 1.546 4.7150 0.228 0.224 7.658 7.264 4.6165 0.317 7.558 1.7147     0.34 0.34 0.34  
CCSD=FULL 0.328 0.428 0.428 0.528 4.6163 0.328 0.328 0.328 0.228 4.8150 0.328 0.312 7.658 7.658 1.8135 0.311 7.558 4.6160     0.34 0.34 0.34  
CCSD(T) 0.428 0.428 0.428 0.528 8.9282 26.5107 0.233 8.048 1.144 0.329 0.228 0.224 7.658 6.775 7.166 0.317 6.674 7.461 0.213   0.423 0.319 0.24  
CCSD(T)=FULL 0.428 0.428 0.428 0.528 6.383 0.328 0.228 0.324 0.228 0.328 0.328 0.224 7.658 6.579 7.164 0.317 6.775 7.360 0.213   0.423 0.223 0.24  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.8736 2.9738 2.8743 2.9739 2.8749 2.8750
ROHF 0.44 0.44 0.34 0.34 0.34 0.34
density functional LSDA 0.328 0.428 0.428 0.428 0.428 0.428
SVWN 0.328 0.428 0.428 0.428 0.428 0.428
BLYP 0.228 0.228 0.328 0.328 0.328 0.328
B1B95 2.9703 3.0706 0.328 0.328 0.328 0.328
B3LYP 2.9743 2.9738 2.9747 2.9738 2.9747 2.9747
B3LYPultrafine 0.228 0.228 0.328 0.328 0.328 0.328
B3PW91 0.228 0.228 0.328 0.328 0.328 0.328
mPW1PW91 0.228 0.228 0.328 0.328 0.328 0.328
M06-2X 0.328 0.328 0.328 0.328 0.328 0.328
PBEPBE 0.328 0.328 0.328 0.328 0.328 0.328
PBEPBEultrafine 0.328 0.328 0.328 0.328 0.328 0.328
PBE1PBE 0.328 0.328 0.328 0.328 0.328 0.328
HSEh1PBE 0.328 0.328 0.328 0.328 0.328 0.328
wB97X-D 12.917 13.417 12.917 13.317 12.917 12.917
Moller Plesset perturbation MP2 2.9744 2.9732 5.1744 5.2722 2.9750 2.9750
MP2=FULL 0.228 0.328 0.228 0.228 0.228 0.228
MP3 0.228 0.328 0.328 0.228 0.328 0.328
MP4 0.228 0.328 0.328 0.228 0.328 0.328
MP4=FULL 0.228 0.328 0.328 0.228 0.328 0.328
B2PLYP 0.38 0.38 0.48 0.48 0.48 0.48
Configuration interaction CID 0.228 0.228 0.328 0.228 0.328 0.328
CISD 0.228 0.228 0.328 0.228 0.328 0.328
Quadratic configuration interaction QCISD 0.228 0.228 0.328 0.228 0.328 0.328
QCISD(T) 0.228 0.328 0.328 0.228 0.228 0.228
QCISD(TQ) 0.228 0.328 0.328 0.228 0.228 0.228
Coupled Cluster CCD 0.228 0.228 0.328 0.228 0.328 0.328
CCSD 0.228 0.228 0.328 0.228 0.328 0.328
CCSD=FULL 0.228 0.228 0.328 0.228 0.328 0.328
CCSD(T) 0.228 0.328 0.328 0.228 0.228 0.228
CCSD(T)=FULL 0.228 0.328 0.328 0.228 0.328 0.228
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.