![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
CH2CHF | Ethene, fluoro- |
CH2CHF+ | fluoroethene cation |
CH2F2 | Methane, difluoro- |
CH3CHF2 | Ethane, 1,1-difluoro- |
CHF2Cl | difluorochloromethane |
CHF3 | Methane, trifluoro- |
C2H5F | fluoroethane |
C2HF3 | Trifluoroethylene |
C2HF3+ | Trifluoroethylene cation |
CH2FI | fluoroiodomethane |
CH2FCH2CH3 | 1-Fluoropropane |
CH3F | Methyl fluoride |
CH3F+ | methyl fluoride cation |
CHFClBr | fluorochlorobromomethane |
C2H4F2 | 1,2-difluoroethane |
CH2CHCH2F | Allyl Fluoride |
HFCO | formyl fluoride |
HFCO+ | formyl fluoride cation |
HCF | Fluoromethylene |
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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.015 | 1.513 | 1.213 | 0.812 | 1.013 | 1.012 | 2.511 | 0.813 | 0.913 | 1.112 | 1.013 | 0.914 | 1.012 | 1.013 | 1.110 | 0.913 | 1.012 | 1.09 | 0.82 | 0.12 | 0.12 | 0.74 | 2.710 | 1.013 | 0.21 |
ROHF | 2.41 | 2.41 | 1.41 | 1.91 | 2.11 | 1.71 | 1.91 | 2.11 | 2.21 | 2.01 | 2.11 | 2.21 | 2.21 | 2.01 | 2.21 | 2.21 | 2.01 | 2.21 | ||||||||
density functional | LSDA | 3.16 | 2.64 | 2.75 | 1.95 | 1.95 | 1.84 | 0.74 | 1.46 | 1.25 | 1.74 | 0.61 | 1.03 | 1.54 | 1.14 | 0.84 | 0.93 | 0.01 | 0.12 | 0.12 | 0.84 | 0.51 | 0.51 | |||
BLYP | 2.414 | 2.314 | 2.014 | 1.213 | 1.514 | 1.313 | 2.614 | 1.014 | 1.114 | 1.313 | 2.910 | 2.910 | 1.213 | 1.013 | 3.110 | 3.010 | 0.31 | 0.22 | 0.32 | 1.04 | 3.110 | 3.010 | ||||
B1B95 | 2.315 | 1.613 | 1.614 | 0.912 | 1.112 | 1.113 | 0.913 | 0.914 | 1.013 | 1.312 | 1.09 | 0.99 | 1.113 | 1.013 | 1.012 | 1.112 | 0.11 | 0.12 | 0.12 | 0.12 | 1.09 | 1.08 | ||||
B3LYP | 2.314 | 2.014 | 1.714 | 1.012 | 1.212 | 1.213 | 2.414 | 0.914 | 1.014 | 1.213 | 1.09 | 1.014 | 1.113 | 1.013 | 1.09 | 2.514 | 2.414 | 2.810 | 0.82 | 0.12 | 0.22 | 0.84 | 2.910 | 2.810 | ||
B3LYPultrafine | 1.910 | 1.113 | 1.29 | 2.711 | 0.910 | 0.41 | 1.19 | 1.09 | 0.99 | 1.19 | 1.011 | 2.910 | 2.415 | 0.11 | 0.12 | 0.22 | 0.84 | 2.910 | 2.810 | |||||||
B3PW91 | 2.315 | 2.014 | 1.714 | 0.912 | 1.113 | 1.213 | 2.414 | 0.914 | 1.014 | 1.213 | 1.09 | 1.09 | 1.113 | 1.013 | 1.09 | 1.111 | 0.11 | 0.12 | 0.12 | 0.84 | 1.09 | 1.09 | ||||
mPW1PW91 | 2.314 | 1.914 | 1.614 | 0.912 | 1.113 | 1.213 | 0.913 | 0.914 | 1.014 | 1.213 | 1.09 | 1.09 | 1.113 | 1.013 | 1.09 | 1.09 | 0.11 | 0.02 | 0.12 | 0.84 | 1.09 | 1.09 | ||||
M06-2X | 2.210 | 1.89 | 1.613 | 0.98 | 1.314 | 1.29 | 0.99 | 0.910 | 1.010 | 1.411 | 1.112 | 0.99 | 1.19 | 1.111 | 1.09 | 1.111 | 0.11 | 0.12 | 0.22 | 0.84 | 1.09 | 1.09 | ||||
PBEPBE | 2.514 | 2.314 | 2.014 | 1.113 | 1.313 | 1.313 | 2.414 | 1.014 | 1.114 | 1.313 | 1.210 | 1.09 | 1.213 | 1.013 | 2.910 | 1.012 | 0.21 | 0.12 | 0.22 | 0.84 | 2.910 | 1.09 | ||||
PBEPBEultrafine | 2.210 | 1.513 | 1.39 | 2.810 | 0.910 | 0.71 | 1.29 | 1.09 | 1.09 | 1.29 | 1.09 | 2.910 | 1.09 | 0.21 | 0.12 | 0.22 | 0.84 | 2.910 | 1.09 | |||||||
PBE1PBE | 2.210 | 1.610 | 1.610 | 0.98 | 1.314 | 1.19 | 0.99 | 0.910 | 1.010 | 1.29 | 1.09 | 1.09 | 1.19 | 1.09 | 1.09 | 1.09 | 0.11 | 0.02 | 0.12 | 0.84 | 1.09 | 1.09 | ||||
HSEh1PBE | 2.210 | 2.014 | 1.610 | 0.98 | 1.113 | 1.29 | 1.114 | 0.910 | 1.010 | 1.29 | 1.09 | 1.09 | 1.19 | 1.013 | 1.09 | 1.09 | 0.11 | 0.12 | 0.12 | 0.84 | 1.09 | 1.09 | ||||
TPSSh | 2.211 | 1.99 | 1.69 | 0.98 | 1.415 | 1.19 | 2.615 | 0.910 | 0.910 | 1.313 | 1.09 | 0.99 | 1.310 | 1.214 | 1.09 | 2.910 | 2.810 | 2.810 | 0.21 | 0.22 | 0.22 | 0.94 | 2.910 | 2.810 | ||
wB97X-D | 2.211 | 1.710 | 1.814 | 0.88 | 1.313 | 1.19 | 2.414 | 0.910 | 1.114 | 1.19 | 1.09 | 1.113 | 1.113 | 1.213 | 1.08 | 1.09 | 1.113 | 1.09 | 0.11 | 0.12 | 0.12 | 0.84 | 1.09 | 1.09 | ||
B97D3 | 2.310 | 1.914 | 1.710 | 1.08 | 1.213 | 1.29 | 2.514 | 0.910 | 1.114 | 1.19 | 2.414 | 2.414 | 1.19 | 1.113 | 2.810 | 2.910 | 2.414 | 2.99 | 0.21 | 0.22 | 0.22 | 0.84 | 2.910 | 2.613 | ||
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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | ||
Moller Plesset perturbation | MP2 | 2.215 | 1.813 | 1.513 | 0.912 | 1.314 | 1.113 | 2.515 | 1.215 | 1.014 | 1.413 | 1.09 | 2.315 | 1.213 | 1.013 | 1.09 | 2.414 | 1.112 | 1.09 | 0.72 | 0.12 | 0.22 | 0.84 | 2.810 | 1.09 | 0.11 |
MP2=FULL | 2.215 | 1.813 | 1.513 | 0.912 | 1.213 | 1.113 | 2.414 | 0.914 | 1.014 | 1.413 | 1.09 | 2.610 | 1.213 | 1.213 | 1.09 | 2.810 | 1.211 | 1.09 | 0.72 | 0.12 | 0.22 | 0.84 | 2.810 | 1.09 | ||
ROMP2 | 3.62 | 2.32 | 2.32 | 1.02 | 1.62 | 1.72 | 1.22 | 1.62 | 1.82 | 1.82 | 1.62 | 1.42 | 2.02 | 1.72 | 1.42 | 1.42 | 1.52 | |||||||||
MP3 | 0.911 | 1.413 | 0.11 | 0.11 | 0.93 | 0.75 | 1.05 | 0.95 | 0.01 | 0.02 | 0.12 | 0.74 | 0.84 | 0.42 | ||||||||||||
MP3=FULL | 1.85 | 1.66 | 0.55 | 1.313 | 0.95 | 1.114 | 0.46 | 0.76 | 1.15 | 0.93 | 0.75 | 1.05 | 0.85 | 0.95 | 0.85 | 0.01 | 0.02 | 0.12 | 0.74 | 0.11 | 0.11 | |||||
MP4 | 3.61 | 2.110 | 1.014 | 0.22 | 0.99 | 2.01 | 0.84 | 0.76 | 1.06 | 0.77 | 0.96 | 0.45 | 0.11 | 0.12 | 0.22 | 0.84 | 0.23 | 0.22 | ||||||||
MP4=FULL | 2.15 | 0.85 | 0.21 | 0.76 | 0.93 | 1.05 | 0.86 | 1.05 | 0.94 | 0.11 | 0.12 | 0.22 | 0.84 | 0.23 | 0.31 | |||||||||||
B2PLYP | 2.110 | 1.99 | 1.69 | 0.88 | 1.414 | 1.19 | 2.910 | 0.910 | 0.910 | 1.411 | 1.09 | 2.710 | 1.19 | 1.214 | 2.910 | 2.612 | 0.11 | 0.12 | 0.22 | 0.84 | 2.910 | 2.810 | ||||
B2PLYP=FULL | 2.110 | 1.99 | 1.69 | 0.88 | 1.09 | 1.19 | 2.910 | 0.910 | 0.910 | 1.19 | 1.09 | 2.710 | 1.19 | 1.09 | 2.910 | 1.09 | 0.11 | 0.12 | 0.22 | 0.84 | 2.910 | 1.09 | ||||
B2PLYP=FULLultrafine | 2.110 | 1.99 | 1.69 | 0.88 | 1.09 | 1.19 | 2.910 | 0.910 | 0.910 | 1.19 | 1.09 | 2.710 | 1.211 | 1.111 | 2.910 | 1.111 | 0.11 | 0.12 | 0.22 | 0.84 | 2.910 | 1.09 | ||||
Configuration interaction | CID | 1.713 | 1.312 | 0.811 | 0.912 | 0.813 | 0.01 | 2.11 | 1.17 | 1.17 | 1.17 | 0.01 | 0.02 | 0.12 | 0.74 | 0.97 | 1.06 | |||||||||
CISD | 1.713 | 1.312 | 0.811 | 0.912 | 0.813 | 0.11 | 2.01 | 1.17 | 1.17 | 1.17 | 0.01 | 0.02 | 0.12 | 0.74 | 0.97 | 1.06 | ||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | ||
Quadratic configuration interaction | QCISD | 2.53 | 1.813 | 1.412 | 0.812 | 1.113 | 1.013 | 2.414 | 0.815 | 1.014 | 1.312 | 1.17 | 2.610 | 1.112 | 1.212 | 2.810 | 1.111 | 0.01 | 0.02 | 0.12 | 0.84 | 3.08 | 1.05 | |||
QCISD(T) | 1.91 | 1.013 | 0.910 | 0.94 | 1.17 | 2.610 | 1.19 | 1.19 | 2.810 | 1.09 | 0.11 | 0.12 | 0.22 | 0.84 | 1.07 | 1.14 | ||||||||||
QCISD(T)=FULL | 1.09 | 1.09 | 0.11 | 0.11 | 1.17 | 1.19 | 1.19 | 1.17 | 2.810 | 1.08 | 1.05 | 0.11 | 0.12 | 0.22 | 0.84 | 1.17 | 1.35 | |||||||||
QCISD(TQ) | 0.41 | 0.51 | 0.81 | 0.41 | 0.31 | |||||||||||||||||||||
QCISD(TQ)=FULL | 0.41 | 0.31 | ||||||||||||||||||||||||
Coupled Cluster | CCD | 2.73 | 1.813 | 1.412 | 0.812 | 1.113 | 1.012 | 2.414 | 0.914 | 1.014 | 1.213 | 1.08 | 2.610 | 1.112 | 1.111 | 1.09 | 1.09 | 0.01 | 0.02 | 0.12 | 0.74 | 3.08 | 3.17 | |||
CCSD | 1.91 | 1.211 | 1.16 | 3.18 | 0.99 | 1.011 | 1.410 | 1.17 | 2.79 | 1.28 | 1.310 | 1.24 | 2.99 | 1.09 | 0.11 | 0.01 | 0.02 | 0.12 | 0.84 | 3.37 | 1.25 | |||||
CCSD=FULL | 1.310 | 0.21 | 0.11 | 1.410 | 1.08 | 2.79 | 1.28 | 1.310 | 1.14 | 1.18 | 1.210 | 1.62 | 0.01 | 0.02 | 0.12 | 0.84 | 3.46 | 1.24 | ||||||||
CCSD(T) | 1.91 | 1.013 | 1.09 | 2.810 | 0.910 | 1.013 | 1.19 | 1.17 | 2.610 | 1.19 | 1.19 | 1.15 | 2.810 | 1.08 | 1.05 | 0.11 | 0.12 | 0.22 | 0.84 | 1.07 | 1.16 | |||||
CCSD(T)=FULL | 1.09 | 0.11 | 0.11 | 1.17 | 2.610 | 1.19 | 1.19 | 1.07 | 2.810 | 0.97 | 1.16 | 0.11 | 0.02 | 0.22 | 0.84 | 3.27 | 1.05 | |||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.614 | 2.512 | 2.614 | 2.412 | 0.814 | 0.814 | 0.31 | 1.114 | |
ROHF | 2.21 | |||||||||
density functional | LSDA | 0.91 | ||||||||
BLYP | 0.41 | 2.711 | ||||||||
B1B95 | 0.99 | 1.310 | 0.81 | 0.61 | 1.31 | 1.31 | 0.41 | 0.910 | ||
B3LYP | 2.715 | 2.414 | 2.715 | 2.413 | 2.616 | 2.616 | 0.41 | 1.114 | ||
B3LYPultrafine | 0.41 | 0.910 | ||||||||
B3PW91 | 0.41 | 0.910 | ||||||||
mPW1PW91 | 0.51 | 0.910 | ||||||||
M06-2X | 0.31 | 0.910 | ||||||||
PBEPBE | 0.51 | 1.114 | ||||||||
PBEPBEultrafine | 0.51 | 0.910 | ||||||||
PBE1PBE | 0.51 | 0.910 | ||||||||
HSEh1PBE | 0.51 | 0.910 | ||||||||
TPSSh | 0.21 | 0.910 | ||||||||
wB97X-D | 3.011 | 2.99 | 2.911 | 0.98 | 2.812 | 2.812 | 0.21 | 0.910 | ||
B97D3 | 0.61 | 2.611 | ||||||||
Moller Plesset perturbation | MP2 | 3.014 | 2.513 | 2.914 | 2.413 | 2.815 | 2.815 | 0.21 | 1.114 | |
MP2=FULL | 0.21 | 1.010 | ||||||||
ROMP2 | 1.62 | |||||||||
MP3 | 0.31 | 0.84 | ||||||||
MP3=FULL | 0.31 | 0.42 | ||||||||
MP4 | 0.11 | 0.32 | ||||||||
MP4=FULL | 0.21 | 0.84 | ||||||||
B2PLYP | 0.31 | 0.910 | ||||||||
B2PLYP=FULL | 0.31 | 0.910 | ||||||||
B2PLYP=FULLultrafine | 0.31 | 0.910 | ||||||||
Configuration interaction | CID | 0.11 | 1.08 | |||||||
CISD | 0.11 | 1.08 | ||||||||
Quadratic configuration interaction | QCISD | 0.11 | 1.08 | |||||||
QCISD(T) | 0.21 | 1.08 | ||||||||
QCISD(T)=FULL | 0.31 | 1.08 | ||||||||
Coupled Cluster | CCD | 0.11 | 1.08 | |||||||
CCSD | 0.11 | 1.08 | ||||||||
CCSD=FULL | 0.21 | 1.08 | ||||||||
CCSD(T) | 0.21 | 1.08 | ||||||||
CCSD(T)=FULL | 0.31 | 1.08 |