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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 1.974 Å
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semi-empirical | PM6 | 2.039 |
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STO-3G | 3-21G | 3-21G* | ||
---|---|---|---|---|
hartree fock | HF | 2.086 | 1.991 | 1.948 |
density functional | BLYP | 2.339 | 2.207 | 2.038 |
B1B95 | 2.238 | 1.980 | 1.980 | |
B3LYP | 2.266 | 2.133 | 2.003 | |
B3LYPultrafine | 2.133 | |||
B3PW91 | 2.264 | 2.116 | 1.993 | |
mPW1PW91 | 2.243 | 2.099 | 1.985 | |
M06-2X | 2.178 | 2.057 | 1.974 | |
PBEPBE | 2.322 | 2.176 | 2.017 | |
PBEPBEultrafine | 2.176 | |||
PBE1PBE | 2.240 | 1.983 | 1.983 | |
HSEh1PBE | 2.245 | 2.104 | 1.987 | |
TPSSh | 2.294 | 2.134 | 1.998 | |
wB97X-D | 2.215 | 2.084 | 1.982 | |
B97D3 | dnf | 2.182 | 2.021 | |
STO-3G | 3-21G | 3-21G* | ||
Moller Plesset perturbation | MP2 | dnf | 2.137 | 1.996 |
MP2=FULL | dnf | 2.136 | 1.995 | |
MP3=FULL | 2.096 | 1.988 | ||
MP4 | 2.968 | |||
MP4=FULL | 2.967 | |||
B2PLYP | dnf | 2.159 | 2.001 | |
B2PLYP=FULL | dnf | 2.159 | 2.000 | |
B2PLYP=FULLultrafine | dnf | 2.159 | 2.000 | |
Configuration interaction | CID | 2.059 | 1.977 | |
CISD | 2.077 | 1.981 | ||
STO-3G | 3-21G | 3-21G* | ||
Quadratic configuration interaction | QCISD | 2.184 | 1.999 | |
Coupled Cluster | CCD | 2.087 | 1.988 | |
STO-3G | 3-21G | 3-21G* |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.042 | 2.038 | 2.029 | 2.029 | 1.936 | 1.938 | 1.931 | ||
density functional | LSDA | 1.988 | 1.994 | |||||||
BLYP | 2.049 | 2.055 | 2.049 | |||||||
B1B95 | 1.980 | 1.985 | 1.978 | |||||||
B3LYP | 2.137 | 2.132 | 2.127 | 2.038 | 2.007 | 2.011 | 2.005 | |||
B3LYPultrafine | 2.007 | 2.012 | 2.005 | |||||||
B3PW91 | 1.993 | 1.997 | 1.991 | |||||||
mPW1PW91 | 1.984 | 1.988 | 1.981 | |||||||
M06-2X | 1.971 | 1.975 | 1.969 | |||||||
PBEPBE | 2.025 | 2.031 | 2.025 | |||||||
PBEPBEultrafine | 2.025 | 2.031 | 2.025 | |||||||
PBE1PBE | 1.982 | 1.987 | 1.980 | |||||||
HSEh1PBE | 1.987 | 1.992 | 1.985 | |||||||
TPSSh | 2.001 | 2.006 | 2.000 | |||||||
wB97X-D | 2.104 | 2.100 | 2.094 | 2.012 | 1.982 | 1.986 | 1.980 | |||
B97D3 | 2.027 | 2.033 | 2.026 | |||||||
Moller Plesset perturbation | MP2 | 2.151 | 2.138 | 2.134 | 1.982 | 1.988 | 1.984 | |||
MP2=FULL | 1.980 | 1.982 | 1.983 | |||||||
MP3 | 1.963 | 1.964 | 1.959 | |||||||
MP3=FULL | 1.961 | 1.959 | 1.958 | |||||||
MP4 | 1.995 | 2.004 | 2.000 | |||||||
MP4=FULL | 1.993 | 1.997 | 1.998 | |||||||
B2PLYP | 1.999 | 2.005 | 1.999 | |||||||
B2PLYP=FULL | 1.998 | 2.003 | 1.999 | |||||||
B2PLYP=FULLultrafine | 1.998 | 2.003 | 1.999 | |||||||
Configuration interaction | CID | 1.949 | 1.950 | 1.942 | ||||||
CISD | 1.950 | 1.952 | 1.943 | |||||||
Quadratic configuration interaction | QCISD | 1.973 | 1.975 | 1.971 | ||||||
QCISD(T) | 1.986 | 1.989 | 1.985 | |||||||
QCISD(T)=FULL | 1.984 | 1.983 | 1.984 | |||||||
Coupled Cluster | CCD | 1.964 | 1.966 | 1.961 | ||||||
CCSD | 1.970 | 1.971 | 1.967 | |||||||
CCSD=FULL | 1.968 | 1.966 | 1.966 | |||||||
CCSD(T) | 1.985 | 1.988 | 1.984 | |||||||
CCSD(T)=FULL | 1.983 | 1.981 | 1.982 |