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Comparison of experiment and theory for aCCC

Species with coordinate aCCC
Species Name
NH3NH3 Ammonia Dimer
CH3CH(NH2)COOH Alanine
C3H8O2 Propylene glycol
C4H4N2O2 Uracil
CH3COCH3- acetone anion
CH3COCH3 Acetone
C6H6 Benzene
C6H6+ Benzene cation
C3H8 Propane
C3H6 Cyclopropane
CH3CH(CH3)CH3 Isobutane
CH3CHClCH3 Propane, 2-chloro-
CH3CHSHCH3 2-Propanethiol
C3H6O Propylene oxide
C(CH3)3NH2 2-Propanamine, 2-methyl-
C4H10O Ethanol, 1,1-dimethyl-
C3F8 perfluoropropane
C5H8 1,3-Butadiene, 2-methyl-
C5H6 1-Buten-3-yne, 2-methyl-
CH3CH(CH3)CN Propanenitrile, 2-methyl-
CH3CHClCH2CH3 Butane, 2-chloro-
CH2ClCHClCH3 Propane, 1,2-dichloro-
CH3COCH2CH3 2-Butanone
C10H8 naphthalene
C3H5Cl3 Propane, 1,2,3-trichloro-
C6H5NO2 Nitrobenzene
C6H5CH2CH3 Ethylbenzene
C6H5CN phenyl cyanide
C3H5ClO Oxirane, (chloromethyl)-
CH3CH2CH2CH3 Butane
CH2CHCH2CH3 1-Butene
CH2CHCHCH2 1,3-Butadiene
CHCCH2CH3 1-Butyne
CH2CHCHO Acrolein
C3H7SH 1-Propanethiol
C3H3N acrylonitrile
C3H3N+ acrylonitrile cation
C3H6O 2-Propen-1-ol
C4H2O3 Maleic Anhydride
C6H5Br bromobenzene
C6H5CH3 toluene
C6H5Cl chlorobenzene
C6H10O cyclohexanone
C5H12 Pentane
CH2ClCH2CH2CH3 Butane, 1-chloro-
C3H2N2 Malononitrile
C4H5N Pyrrole
C4H4O Furan
C4H4O+ Furan cation
C4H8S Thiophene, tetrahydro-
C4H4S Thiophene
C6H14 Hexane
C5H9N Pentanenitrile
C4H4N2 Succinonitrile
C6H12 Cyclohexane
C6H10 cyclohexene
C5H5N Pyridine
C5H8O 2H-Pyran, 3,4-dihydro-
C5H11N Piperidine
CH2CHCH3 Propene
CH2C(CH3)CH3 1-Propene, 2-methyl-
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
C5H8O Cyclopentanone
CH3CH2CHO Propanal
C4H9N Pyrrolidine
C5H8 Cyclopentene
C5H10O 2H-Pyran, tetrahydro-
C7H16 heptane
C4H6 Bicyclo[1.1.0]butane
C5H8 Spiropentane
C12H8 biphenylene
C8H8 cubane
C7H12 Norbornane
C6H10 Bicyclo[3.1.0]hexane
C3H6S Thietane
C3H4N2 1H-Pyrazole
C3H3NO Isoxazole
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C6F6 hexafluorobenzene
C4H6O2 2,3-Butanedione
C6H5F Fluorobenzene
C6H6 Fulvene
C3H6O Oxetane
C3H8O2 1,3-Propanediol
C3O2 Carbon suboxide
C3O2+ Carbon suboxide cation
C4H8O2 1,3-Dioxane
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl-
C6H5CCH phenylacetylene
CH2ClCH2CH3 Propane, 1-chloro-
CH3CH(CH3)ONO Isopropyl nitrite
C5H6 1,3-Cyclopentadiene
C4H10O Methyl propyl ether
C5H10 1-Butene, 2-methyl-
CH2CHCHClCH3 1-Butene, 3-chloro-
C6H12 2,3-dimethyl-but-2-ene
C5H10O 2-Butanone, 3-methyl-
CH3CHCHCH3 2-Butene, (Z)-
CH2CCHCH3 1,2-Butadiene
C5H8 1,4-Pentadiene
CH2ClCHCHCH3 2-Butene, 1-chloro-
C6H8 1,3-Cyclohexadiene
CH3CCl2CH3 Propane, 2,2-dichloro-
C5H8 1,2-Butadiene, 3-methyl-
C4H10O Propane, 2-methoxy-
C6H12 (E)-3-methylpent-2-ene
C5H6S Thiophene, 3-methyl-
CH3CHCHCH3 2-Butene, (E)-
C5H10 2-Pentene, (Z)-
C4H5N (E)-2-Butenenitrile
C5H12O Butane, 1-methoxy-
C6H8 1,4-Cyclohexadiene
C8H8 cyclooctatetraene
C5H10 2-Pentene, (E)-
C6H6 Benzvalene
C4F6 perfluorobutadiene
C2H3CCH 1-Buten-3-yne
C5H8 Ethenylcyclopropane
C6H8 Bicyclo[3.1.0]hex-2-ene
C3H7N Cyclopropylamine
C4H6 Cyclobutene
C6H8 Bicyclo[2.1.1]hex-2-ene
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
C5H4O2 4-Cyclopentene-1,3-dione
C5H8 Cyclobutane, methylene-
C4H6O Cyclobutanone
C5H10S 2H-Thiopyran, tetrahydro-
C5H10 Cyclopropane, 1,1-dimethyl-
C4H6S Thiophene, 2,5-dihydro-
C3H5 Allyl radical
C3H5+ Allyl cation
C6H8 (Z)-hexa-1,3,5-triene
C3H4 cyclopropene
C4H6 1-Methylcyclopropene
CHOCHCHCH3 2-Butenal
C5H7N Cyclobutanecarbonitrile
C3H4O Cyclopropanone
C4H5NO Isoxazole, 5-methyl-
C3H4O Methylketene
C4H6 Methylenecyclopropane
C5H6 Cyclopropylacetylene
C3 carbon trimer
C3+ carbon trimer cation
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile
C4H5NO 3-Methylisoxazole
C5H6 Propellane
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF 2.1335 2.0348 2.0350 2.1356 10.2364 2.0357 0.7133 2.0347 2.0344 2.1327 2.1294 4.95 14.0351 13.3351 2.0357 2.0341 0.524 2.0341 2.0346 0.615 0.43 0.723
ROHF 0.61 0.31 0.31 0.11 0.01 0.01 0.01 0.01 0.01 0.11 0.01   0.01   0.01 0.01 0.01 0.01 0.01 0.01    
density functional LSDA 3.1133 2.8163 3.0137 3.1133 2.9164 2.8163 2.8166 2.8167 2.8163 2.8164 0.28 0.04 0.729 0.41 2.9165 2.7165   2.7169 0.730      
BLYP 2.1320 2.0342 1.0289 2.1350 13.2359 2.2351 1.2348 1.0291 2.1334 2.1319 0.48 0.34 0.743 0.71 2.2340 2.1328   2.6279 0.532      
B1B95 2.0346 2.1310 2.0348 2.0351 2.1350 2.1352 2.0352 2.1352 2.1352 2.1333 0.28 0.14 0.644 0.21 2.1352 2.1352   2.0323 6.7197      
B3LYP 2.1342 2.1341 2.0347 2.1348 2.1343 2.1351 2.0348 2.1351 1.598 2.1358 2.3243 5.25 13.9357 13.3355 2.1356 7.8350 0.517 9.6204 13.4350 0.515 0.63 0.723
B3LYPultrafine 0.15 1.443 0.15 0.35 2.1312 0.641 1.498 0.742 0.35 0.46 0.38 5.25 0.641 0.51 2.244 1.4203   0.642 2.0343      
B3PW91 1.296 2.0342 2.0342 2.1346 3.0335 2.9347 0.9291 2.1339 1.691 2.1315 0.38 0.24 0.644 0.51 2.0339 4.2343   2.7279 1.061      
mPW1PW91 1.2122 2.0344 1.0185 2.1352 2.0332 2.1344 2.0340 2.0342 2.1349 2.0319 0.28 0.24 0.644 0.41 2.1345 9.6208   2.2282 0.643      
M06-2X 2.645 1.445 13.3353 0.844 14.0350 1.945 1.744 1.943 0.644 0.984 0.28 0.04 0.643 0.41 2.145 0.983   0.642 1.684      
PBEPBE 1.397 2.1324 1.399 1.0102 2.0328 2.0335 2.0336 2.2335 2.0349 4.4330 2.7268 5.65 0.643 13.3352 2.2321 2.2334   0.647 14.097     1.223
PBEPBEultrafine 0.15 1.643 0.15 0.35 2.2318 0.642 1.942 0.742 0.35 0.46 0.38 5.65 0.641 0.41 2.344 2.044   0.630 0.643      
PBE1PBE 0.943 0.942 0.943 0.644 13.8357 0.644 0.643 0.644 0.643 2.045 0.28 0.24 0.643 0.31 2.244 1.944   0.642 0.642      
HSEh1PBE 0.943 15.6347 0.943 0.945 14.1347 0.643 14.0351 0.644 0.643 2.044 0.28 0.24 0.644 0.31 2.244 15.6351   0.642 0.643      
TPSSh 0.815 1.739 1.739 1.139 13.3356 2.239 13.3353 2.139 0.315 13.7332 0.23   0.637 0.31 0.638 13.3354 0.29 0.537 0.626 0.29    
wB97X-D 0.727 0.627 13.3352 0.527 13.2353 0.427 13.2351 0.427 13.2352 0.427 0.13   13.2350 0.11 13.2351 13.2350 0.49 0.427 13.2350 0.49    
B97D3 0.611 13.3356 0.511 0.111 13.3353 0.311 13.2357 0.411 13.3357 0.311 13.1363   0.311 0.31 0.311 13.2361 0.49 0.311 13.2355 0.49    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
Moller Plesset perturbation MP2 1.2102 2.1345 2.1346 2.1346 14.6357 2.0345 2.0336 14.5359 2.0351 5.6209 0.28 5.35 13.9350 13.2353 2.1351 1.1286 3.612 0.7167 6.6209 0.210 0.43 1.223
MP2=FULL 1.297 1.0225 1.0196 0.8190 2.0352 0.8279 0.8280 2.0335 0.993 7.6113 0.28 0.14 0.645 0.51 0.7218 2.3248 3.512 0.653 8.784 0.211 0.53 1.223
MP3 0.35 0.25 0.25 0.15 2.2311 0.25 13.3353 0.15 0.25 0.15 0.18 0.14 0.642 0.21 2.343 2.138   0.15 0.15      
MP3=FULL   0.515 0.515 0.215 13.3354 0.315 13.7330 0.215 0.215 0.415 0.21   0.637 0.21 2.438 2.234   0.111 0.01      
MP4 0.911 0.978 0.912 0.28 0.689 0.25 0.15 0.05 0.645 0.26 0.15 0.14 0.641   0.638 2.921   0.619 4.39      
MP4=FULL 0.35 1.738 0.25 0.15 0.637 0.15 0.15 0.05 2.237 0.05 0.15 0.14 0.25   0.637 0.820   0.812 0.113      
B2PLYP 0.938 1.539 1.539 0.637 13.9356 0.637 0.846 2.039 0.641 1.780 0.14   0.637 0.21 2.438 13.6340   0.637 0.979      
B2PLYP=FULL 0.938 1.547 1.539 1.038 0.846 2.138 0.846 0.638 0.637 2.238 0.13   0.637 0.21 2.438 2.138   0.637 0.637      
B2PLYP=FULLultrafine 0.727 0.627 0.627 0.527 2.2261 0.427 0.427 0.527 0.427 0.427 0.13   0.427 0.21 0.427 0.427   0.315 0.423      
Configuration interaction CID 0.25 1.1133 1.2109 1.0109 1.1244 0.17 0.15 1.490 0.27 0.46 0.18 0.04 0.15 0.01 0.16 0.16   0.15 0.15      
CISD 0.25 1.2126 1.2109 0.8107 1.1240 0.22 0.15 0.688 0.27 0.46 0.18 0.04 0.15 0.01 0.16 0.16   0.15 0.15      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
Quadratic configuration interaction QCISD 0.833 5.1272 1.1156 0.7168 1.2217 0.6167 0.7103 1.1180 0.7185 0.988 0.28 0.04 0.639 0.21 0.6124 1.780   0.629 1.151      
QCISD(T) 0.35 0.25 0.25 0.05 0.566 0.25 5.46 0.319 0.46 0.15 0.27 0.14 0.726   2.345 3.019   0.726 0.616      
QCISD(T)=FULL         0.630   0.631       0.32       0.732 0.38   0.714 0.18      
QCISD(TQ) 0.35 0.25 0.25 0.05 5.36 0.25 0.25 0.15 0.35 0.14 0.24   0.24   6.26     0.25        
Coupled Cluster CCD 0.830 0.8166 1.0156 0.9170 10.1295 0.6149 0.890 0.6146 0.654 2.049 0.16 0.04 0.643 0.21 0.6116 0.644   0.627 0.816      
CCSD 0.35 0.25 0.25 0.15 1.090 0.25 6.27 0.15 0.56 1.073 0.16 0.04 0.643 0.21 2.344 1.873 8.72 0.631 1.150      
CCSD=FULL 0.35 0.25 0.25 0.15 1.083 0.25 4.96 0.15 0.15 0.769 0.16 0.01 0.639 0.11 2.344 1.863 8.62 0.627 1.143      
CCSD(T) 0.35 3.76 0.25 0.05 7.4116 0.322 2.916 0.319 0.316 0.215 0.27 0.14 0.726   0.640 3.316 8.92 0.631 2.722      
CCSD(T)=FULL 0.35 0.25 0.25 0.05 2.044 0.25 0.25 0.04 0.25 0.15 0.15 0.14 0.636   2.344 0.111 0.31 2.627 0.111      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       0.723 2.4349 2.4348 2.4355 2.4353 2.5356 2.5356
ROHF         1.01 1.11 0.21 0.21 0.01 0.01
density functional LSDA         0.75 0.85 0.25 0.25 0.15 0.15
BLYP         0.35 0.35 0.25 0.35 0.55 0.55
B1B95         2.2292 2.2294 1.217 0.516 1.117 1.217
B3LYP       0.723 2.0344 2.0342 2.1344 2.1343 2.1343 2.1344
B3LYPultrafine         0.45 0.45 0.15 0.25 0.35 0.35
B3PW91         0.45 0.45 0.15 0.25 0.35 0.35
mPW1PW91         0.45 0.55 0.15 0.15 0.35 0.35
M06-2X         0.85 0.95 0.25 0.25 0.15 0.15
PBEPBE       1.223 0.45 0.45 0.15 0.25 0.35 0.35
PBEPBEultrafine         0.45 0.45 0.15 0.15 0.35 0.35
PBE1PBE         0.55 0.55 0.15 0.15 0.25 0.25
HSEh1PBE         0.55 0.55 0.15 0.15 0.25 0.25
wB97X-D         0.427 0.327 0.527 0.427 0.527 0.527
Moller Plesset perturbation MP2       1.223 2.5350 2.4341 2.5343 2.5328 2.1347 2.1350
MP2=FULL       1.223 0.45 0.65 0.25 0.35 0.25 0.25
MP3         0.55 0.65 0.25 0.35 0.15 0.15
MP4         0.45 0.65 0.25 0.25 0.25 0.25
MP4=FULL         0.45 0.65 0.25 0.25 0.25 0.25
B2PLYP         0.71 1.01 0.11 0.11 0.31 0.31
Configuration interaction CID         0.45 0.65 0.15 0.15 0.15 0.15
CISD         0.45 0.65 0.15 0.25 0.15 0.15
Quadratic configuration interaction QCISD         0.45 0.65 0.25 0.35 0.15 0.15
QCISD(T)         0.55 0.75 0.35 0.35 0.15 0.15
QCISD(TQ)         0.55 0.75 0.35 0.35 0.15 0.15
Coupled Cluster CCD         0.45 0.65 0.25 0.25 0.25 0.25
CCSD         0.45 0.65 0.25 0.35 0.15 0.15
CCSD=FULL         0.45 0.65 0.25 0.35 0.15 0.15
CCSD(T)         0.55 0.75 0.35 0.35 0.15 0.15
CCSD(T)=FULL         0.55 0.75 0.35 0.35 0.15 0.15
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.