Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
CH2F2 | Methane, difluoro- |
CH3CHF2 | Ethane, 1,1-difluoro- |
CH2CF2 | Ethene, 1,1-difluoro- |
CHF2Cl | difluorochloromethane |
CHF3 | Methane, trifluoro- |
CF3Br | Bromotrifluoromethane |
CF2Cl2 | difluorodichloromethane |
CF3Cl | Methane, chlorotrifluoro- |
CF4 | Carbon tetrafluoride |
CF3COOH | trifluoroacetic acid |
C3F8 | perfluoropropane |
CF2CCl2 | difluorodichloroethylene |
C2F4 | Tetrafluoroethylene |
C2F4+ | Tetrafluoroethylene cation |
CF2O | Carbonic difluoride |
CF2O+ | Carbonic difluoride cation |
CBrClF2 | Methane, bromochlorodifluoro- |
CF3CN | Acetonitrile, trifluoro- |
CF3CN+ | Acetonitrile, trifluoro- cation |
C2HF3 | Trifluoroethylene |
C2HF3+ | Trifluoroethylene cation |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane |
CF3OF | Trifluoromethylhypofluorite |
CH3CF3 | Ethane, 1,1,1-trifluoro- |
F2CCCF2 | tetrafluoroallene |
CF2- | Difluoromethylene anion |
CF2 | Difluoromethylene |
CF2+ | Difluoromethylene cation |
CF3- | Trifluoromethyl anion |
CF3 | Trifluoromethyl radical |
CF3+ | Trifluoromethyl cation |
CF3I | trifluoroiodomethane |
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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.324 | 1.324 | 1.024 | 0.924 | 0.824 | 0.824 | 0.819 | 0.825 | 0.824 | 0.923 | 0.717 | 0.824 | 0.824 | 0.824 | 0.810 | 0.823 | 0.823 | 0.810 | 1.14 | 0.11 | 0.86 | 0.34 | 0.87 | 0.78 | 0.823 |
ROHF | 1.72 | 0.92 | 0.71 | 0.92 | 0.92 | 0.72 | 0.92 | 1.11 | 0.92 | 1.02 | 1.21 | 0.91 | 1.21 | 1.21 | 0.31 | |||||||||||
density functional | LSDA | 1.64 | 1.16 | 0.84 | 0.84 | 1.29 | 0.97 | 0.67 | 0.68 | 0.67 | 0.87 | 1.11 | 0.67 | 0.67 | 0.66 | 0.93 | 1.32 | 0.86 | 0.34 | 0.96 | ||||||
BLYP | 1.924 | 1.824 | 1.522 | 1.124 | 1.824 | 1.124 | 0.824 | 0.923 | 0.924 | 1.223 | 0.79 | 0.813 | 0.924 | 0.924 | 0.716 | 0.711 | 1.42 | 0.96 | 0.44 | 0.96 | 0.88 | 0.78 | ||||
B1B95 | 1.624 | 1.121 | 1.224 | 1.024 | 1.023 | 1.024 | 0.824 | 0.925 | 0.924 | 1.122 | 0.79 | 0.713 | 0.924 | 0.924 | 0.922 | 0.918 | 1.22 | 0.76 | 0.24 | 0.86 | 0.87 | 0.77 | ||||
B3LYP | 1.724 | 1.724 | 1.324 | 1.024 | 1.024 | 1.024 | 0.824 | 0.924 | 0.919 | 1.123 | 0.715 | 0.924 | 0.924 | 0.924 | 0.810 | 0.919 | 1.524 | 0.810 | 1.14 | 0.61 | 0.86 | 0.24 | 0.87 | 0.78 | 0.78 | |
B3LYPultrafine | 1.611 | 1.024 | 0.911 | 0.713 | 0.711 | 1.08 | 0.79 | 0.711 | 0.813 | 0.817 | 0.712 | 0.922 | 1.32 | 0.86 | 0.24 | 0.86 | 0.87 | 0.77 | ||||||||
B3PW91 | 1.819 | 1.624 | 1.224 | 1.024 | 1.024 | 1.024 | 0.822 | 0.925 | 0.919 | 1.123 | 0.79 | 0.713 | 0.924 | 0.924 | 0.716 | 0.711 | 1.32 | 0.86 | 0.14 | 0.96 | 0.78 | 0.78 | ||||
mPW1PW91 | 1.819 | 1.624 | 1.319 | 1.024 | 0.922 | 1.024 | 0.824 | 0.925 | 0.924 | 1.123 | 0.79 | 0.713 | 0.924 | 0.920 | 0.719 | 0.813 | 1.32 | 0.86 | 0.14 | 0.86 | 0.78 | 0.78 | ||||
M06-2X | 1.713 | 1.413 | 1.125 | 0.913 | 1.823 | 0.813 | 0.713 | 0.714 | 0.713 | 0.913 | 0.69 | 0.713 | 0.813 | 0.714 | 0.712 | 0.713 | 1.22 | 0.76 | 0.34 | 0.86 | 0.88 | 0.78 | ||||
PBEPBE | 2.119 | 1.824 | 1.519 | 1.218 | 1.124 | 1.124 | 0.824 | 0.925 | 0.924 | 1.223 | 0.710 | 0.813 | 1.023 | 0.924 | 0.813 | 1.015 | 1.42 | 0.86 | 0.34 | 0.87 | 0.87 | 0.87 | ||||
PBEPBEultrafine | 1.811 | 1.020 | 1.011 | 0.611 | 0.811 | 1.18 | 0.79 | 0.711 | 0.813 | 0.813 | 0.712 | 0.712 | 1.42 | 0.86 | 0.34 | 0.96 | 0.87 | 0.87 | ||||||||
PBE1PBE | 1.813 | 1.112 | 1.113 | 0.913 | 1.024 | 0.913 | 0.613 | 0.714 | 0.713 | 0.912 | 0.79 | 0.713 | 0.813 | 0.713 | 0.712 | 0.712 | 1.32 | 0.86 | 0.14 | 0.86 | 0.78 | 0.78 | ||||
HSEh1PBE | 1.813 | 1.523 | 1.113 | 0.913 | 0.820 | 0.913 | 0.823 | 0.813 | 0.713 | 0.912 | 0.79 | 0.713 | 0.813 | 0.823 | 0.712 | 0.712 | 1.32 | 0.86 | 0.14 | 0.86 | 0.78 | 0.78 | ||||
TPSSh | 2.010 | 1.611 | 1.111 | 0.911 | 1.721 | 0.811 | 1.621 | 0.711 | 0.710 | 1.723 | 0.79 | 0.711 | 0.811 | 1.721 | 0.78 | 0.811 | 0.711 | 0.78 | 1.22 | 0.86 | 0.44 | 0.96 | 0.88 | 0.78 | ||
wB97X-D | 1.910 | 1.510 | 1.925 | 0.910 | 1.724 | 0.810 | 1.624 | 0.710 | 1.624 | 0.99 | 0.79 | 1.624 | 1.624 | 1.624 | 0.86 | 0.710 | 1.624 | 0.87 | 1.42 | 0.86 | 0.14 | 0.96 | 0.87 | 0.87 | ||
B97D3 | 2.29 | 2.124 | 1.39 | 1.09 | 1.723 | 1.09 | 1.623 | 0.89 | 1.623 | 1.18 | 1.624 | 0.923 | 0.99 | 1.623 | 0.88 | 0.79 | 0.923 | 0.86 | 1.42 | 0.96 | 0.34 | 0.96 | 0.88 | 0.79 | ||
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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.519 | 1.624 | 1.224 | 0.924 | 1.725 | 0.924 | 0.824 | 1.725 | 0.924 | 1.121 | 0.69 | 0.824 | 0.924 | 1.121 | 0.68 | 0.717 | 0.917 | 0.68 | 1.14 | 0.11 | 0.76 | 0.34 | 0.77 | 0.78 | 0.68 |
MP2=FULL | 1.619 | 1.720 | 1.318 | 1.018 | 1.124 | 0.922 | 0.722 | 0.925 | 0.919 | 1.318 | 0.69 | 0.713 | 1.020 | 1.220 | 0.68 | 0.916 | 0.714 | 0.68 | 1.14 | 0.11 | 0.76 | 0.75 | 0.77 | 0.78 | 0.68 | |
MP3 | 0.923 | 1.820 | 0.73 | 0.75 | 0.65 | 0.75 | 1.22 | 0.76 | 0.14 | 0.86 | 0.71 | 0.11 | ||||||||||||||
MP3=FULL | 0.44 | 0.44 | 1.04 | 1.820 | 0.74 | 1.720 | 0.74 | 0.74 | 0.13 | 0.73 | 0.75 | 0.65 | 0.75 | 0.74 | 0.64 | 1.32 | 0.76 | 0.14 | 0.86 | 0.71 | 0.11 | |||||
MP4 | 1.79 | 0.81 | 0.917 | 0.98 | 0.22 | 0.66 | 0.76 | 0.611 | 0.75 | 0.54 | 1.22 | 0.76 | 0.34 | 0.86 | 0.91 | 0.31 | ||||||||||
MP4=FULL | 0.96 | 0.86 | 0.76 | 0.12 | 0.76 | 0.74 | 0.75 | 0.54 | 1.22 | 0.76 | 0.34 | 0.86 | 0.91 | 0.31 | ||||||||||||
B2PLYP | 1.712 | 1.512 | 1.012 | 0.912 | 0.921 | 0.712 | 0.613 | 0.712 | 0.713 | 0.912 | 0.69 | 0.712 | 0.712 | 1.622 | 0.711 | 0.713 | 1.22 | 0.76 | 0.24 | 0.86 | 0.78 | 0.78 | ||||
B2PLYP=FULL | 1.712 | 1.613 | 1.012 | 0.912 | 0.813 | 0.712 | 0.713 | 0.712 | 0.712 | 0.811 | 0.69 | 0.712 | 0.712 | 0.712 | 0.711 | 0.611 | 1.22 | 0.76 | 0.24 | 0.86 | 0.78 | 0.78 | ||||
B2PLYP=FULLultrafine | 1.810 | 1.610 | 1.010 | 0.910 | 0.79 | 0.710 | 0.610 | 0.710 | 0.710 | 0.99 | 0.69 | 0.610 | 0.79 | 0.79 | 0.710 | 0.69 | 1.22 | 0.76 | 0.76 | 0.86 | 0.78 | 0.78 | ||||
Configuration interaction | CID | 1.616 | 1.016 | 0.816 | 0.720 | 0.717 | 0.79 | 0.79 | 0.79 | 1.22 | 0.76 | 0.14 | 0.76 | 0.77 | 0.77 | |||||||||||
CISD | 1.616 | 1.016 | 0.816 | 0.719 | 0.717 | 0.79 | 0.79 | 0.79 | 1.22 | 0.76 | 0.14 | 0.76 | 0.77 | 0.36 | ||||||||||||
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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.61 | 1.622 | 1.218 | 1.018 | 0.920 | 0.918 | 0.818 | 0.921 | 0.722 | 1.015 | 0.79 | 0.713 | 0.917 | 0.716 | 0.713 | 0.713 | 1.22 | 0.76 | 0.24 | 0.86 | 0.78 | 0.67 | |||
QCISD(T) | 0.715 | 0.69 | 0.31 | 0.68 | 0.612 | 0.813 | 0.713 | 0.711 | 0.69 | 1.22 | 0.76 | 0.24 | 0.86 | 0.76 | 0.76 | |||||||||||
QCISD(T)=FULL | 0.610 | 0.610 | 0.68 | 0.710 | 0.610 | 0.26 | 0.710 | 0.69 | 0.75 | 1.22 | 0.76 | 0.24 | 0.86 | 0.77 | 0.76 | |||||||||||
QCISD(TQ) | 0.81 | 0.71 | 0.01 | 0.21 | 0.01 | 0.01 | 0.81 | 0.71 | ||||||||||||||||||
QCISD(TQ)=FULL | 0.71 | 0.61 | 0.11 | 0.21 | 0.21 | 0.81 | 0.11 | 0.71 | ||||||||||||||||||
Coupled Cluster | CCD | 0.71 | 1.718 | 1.218 | 1.018 | 1.123 | 0.918 | 0.819 | 0.919 | 0.816 | 0.914 | 0.79 | 0.713 | 0.918 | 0.815 | 0.714 | 0.812 | 1.22 | 0.21 | 0.76 | 0.14 | 0.86 | 0.77 | 0.76 | ||
CCSD | 0.818 | 0.79 | 0.69 | 0.79 | 0.710 | 0.811 | 0.79 | 0.713 | 0.814 | 0.815 | 0.76 | 0.711 | 0.69 | 0.13 | 1.22 | 0.76 | 0.24 | 0.86 | 0.76 | 0.76 | ||||||
CCSD=FULL | 0.813 | 0.810 | 0.79 | 0.713 | 0.713 | 0.714 | 0.76 | 0.712 | 0.711 | 0.13 | 1.22 | 0.76 | 0.75 | 0.76 | 0.76 | 0.25 | ||||||||||
CCSD(T) | 0.719 | 0.59 | 0.58 | 0.69 | 0.69 | 0.88 | 0.68 | 0.612 | 0.813 | 0.711 | 0.76 | 0.711 | 0.610 | 0.25 | 1.22 | 0.31 | 0.76 | 0.24 | 0.86 | 0.76 | 0.76 | |||||
CCSD(T)=FULL | 0.713 | 0.68 | 0.612 | 0.813 | 0.712 | 0.15 | 0.712 | 0.69 | 0.76 | 1.22 | 0.76 | 0.24 | 0.86 | 0.76 | 0.76 | |||||||||||
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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.925 | 0.822 | 1.025 | 0.822 | 1.025 | 1.025 | 0.11 | 1.625 | |
density functional | LSDA | 0.21 | ||||||||
BLYP | 0.11 | 0.79 | ||||||||
B1B95 | 0.915 | 0.715 | 0.01 | 0.69 | ||||||
B3LYP | 0.925 | 0.822 | 0.925 | 0.822 | 1.025 | 1.025 | 0.01 | 1.525 | ||
B3LYPultrafine | 0.01 | 0.69 | ||||||||
B3PW91 | 0.11 | 0.79 | ||||||||
mPW1PW91 | 0.11 | 0.79 | ||||||||
M06-2X | 0.11 | 0.79 | ||||||||
PBEPBE | 0.11 | 1.625 | ||||||||
PBEPBEultrafine | 0.11 | 0.79 | ||||||||
PBE1PBE | 0.11 | 0.79 | ||||||||
HSEh1PBE | 0.11 | 0.79 | ||||||||
TPSSh | 0.01 | 0.79 | ||||||||
wB97X-D | 0.910 | 0.89 | 0.910 | 0.79 | 1.010 | 1.010 | 0.01 | 0.79 | ||
B97D3 | 0.21 | 0.79 | ||||||||
Moller Plesset perturbation | MP2 | 1.125 | 0.822 | 1.125 | 0.822 | 1.125 | 1.125 | 0.11 | 1.625 | |
MP2=FULL | 0.11 | 0.69 | ||||||||
MP3 | 0.11 | 0.73 | ||||||||
MP3=FULL | 0.01 | 0.73 | ||||||||
MP4 | 0.11 | 0.22 | ||||||||
MP4=FULL | 0.11 | 0.22 | ||||||||
B2PLYP | 0.01 | 0.69 | ||||||||
B2PLYP=FULL | 0.01 | 0.69 | ||||||||
B2PLYP=FULLultrafine | 0.01 | 0.69 | ||||||||
Configuration interaction | CID | 0.11 | 0.69 | |||||||
CISD | 0.11 | 0.69 | ||||||||
Quadratic configuration interaction | QCISD | 0.11 | 0.79 | |||||||
QCISD(T) | 0.11 | 0.68 | ||||||||
QCISD(T)=FULL | 0.01 | 0.67 | ||||||||
QCISD(TQ) | 0.11 | |||||||||
QCISD(TQ)=FULL | 0.11 | |||||||||
Coupled Cluster | CCD | 0.11 | 0.79 | |||||||
CCSD | 0.11 | 0.79 | ||||||||
CCSD=FULL | 0.11 | 0.79 | ||||||||
CCSD(T) | 0.11 | 0.68 | ||||||||
CCSD(T)=FULL | 0.01 | 0.68 |