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 |
Cl3PO | Phosphoryl chloride |
OPCl | Phosphorus oxychloride |
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.72 | 2.22 | 0.22 | 2.52 | 0.62 | 0.62 | 1.11 | 0.92 | 0.92 | 0.52 | 0.62 | 1.02 | 1.12 | 0.72 | 0.91 | 1.12 | 0.82 | 0.91 | 0.91 | 0.52 | 0.71 | 0.71 | 0.81 | 0.21 |
ROHF | 0.91 | 0.71 | 0.71 | 0.71 | 0.81 | ||||||||||||||||||||
density functional | LSDA | 1.71 | 2.41 | 0.81 | 0.61 | 0.11 | 0.11 | 0.01 | 0.21 | 0.21 | 0.61 | 0.61 | 0.41 | 0.51 | |||||||||||
BLYP | 4.22 | 1.42 | 1.62 | 0.62 | 0.92 | 0.92 | 0.52 | 0.52 | 0.52 | 0.92 | 0.81 | 0.41 | 0.42 | 0.42 | 0.32 | 0.41 | 1.01 | 0.91 | 0.81 | 0.91 | 0.81 | ||||
B1B95 | 4.62 | 0.91 | 0.82 | 1.52 | 0.02 | 0.12 | 0.22 | 0.32 | 0.32 | 0.32 | 0.31 | 0.61 | 0.72 | 0.42 | 0.82 | 0.61 | 0.11 | 0.11 | 0.21 | 0.11 | 0.21 | ||||
B3LYP | 4.62 | 1.52 | 1.12 | 1.22 | 0.42 | 0.42 | 0.12 | 0.12 | 0.01 | 0.42 | 0.22 | 0.22 | 0.42 | 0.12 | 0.11 | 0.61 | 0.12 | 0.11 | 0.31 | 0.32 | 0.31 | 0.31 | 0.21 | ||
B3LYPultrafine | 0.31 | 0.42 | 0.51 | 0.01 | 0.11 | 0.51 | 0.21 | 0.31 | 0.41 | 0.12 | 0.61 | 0.22 | 0.31 | 0.31 | 0.21 | 0.31 | 0.21 | ||||||||
B3PW91 | 6.21 | 1.62 | 1.02 | 1.32 | 0.22 | 0.22 | 0.02 | 0.12 | 0.11 | 0.32 | 0.11 | 0.41 | 0.52 | 0.22 | 0.62 | 0.21 | 0.21 | 0.21 | 0.11 | 0.21 | 0.11 | ||||
mPW1PW91 | 6.41 | 1.62 | 1.01 | 1.52 | 0.12 | 0.12 | 0.12 | 0.22 | 0.22 | 0.22 | 0.11 | 0.51 | 0.62 | 0.31 | 0.72 | 0.41 | 0.01 | 0.11 | 0.01 | 0.11 | 0.01 | ||||
M06-2X | 6.71 | 1.31 | 0.52 | 2.71 | 0.42 | 0.61 | 1.01 | 1.11 | 1.11 | 0.41 | 1.21 | 1.11 | 0.91 | 1.41 | 1.01 | 0.41 | 0.51 | 0.61 | 0.61 | 0.71 | |||||
PBEPBE | 5.71 | 1.62 | 1.81 | 1.01 | 0.72 | 0.72 | 0.32 | 0.32 | 0.32 | 0.62 | 0.41 | 0.11 | 0.52 | 0.32 | 0.41 | 0.11 | 0.61 | 0.61 | 0.51 | 0.61 | 0.41 | ||||
PBEPBEultrafine | 0.31 | 0.62 | 0.91 | 0.31 | 0.31 | 0.61 | 0.41 | 0.01 | 0.21 | 0.21 | 0.41 | 0.01 | 0.51 | 0.61 | 0.41 | 0.61 | 0.41 | ||||||||
PBE1PBE | 6.41 | 1.01 | 1.01 | 2.01 | 0.12 | 0.11 | 0.21 | 0.31 | 0.31 | 0.11 | 0.11 | 0.61 | 0.81 | 0.31 | 1.01 | 0.41 | 0.11 | 0.11 | 0.01 | 0.01 | 0.11 | ||||
HSEh1PBE | 6.31 | 1.62 | 1.11 | 1.91 | 0.12 | 0.21 | 0.12 | 0.31 | 0.31 | 0.21 | 0.11 | 0.51 | 0.71 | 0.22 | 0.91 | 0.41 | 0.01 | 0.11 | 0.01 | 0.11 | 0.01 | ||||
TPSSh | 6.21 | 0.41 | 1.21 | 1.81 | 0.22 | 0.31 | 0.12 | 0.21 | 0.21 | 0.22 | 0.01 | 0.41 | 0.61 | 0.22 | 0.11 | 0.81 | 0.41 | 0.11 | 0.11 | 0.11 | 0.01 | 0.11 | 0.01 | ||
wB97X-D | 6.81 | 1.21 | 0.82 | 2.61 | 0.12 | 0.11 | 0.32 | 0.61 | 0.42 | 0.01 | 0.21 | 0.52 | 0.62 | 0.32 | 0.31 | 1.11 | 0.42 | 0.31 | 0.11 | 0.01 | 0.11 | 0.11 | 0.21 | ||
B97D3 | 5.91 | 0.22 | 1.71 | 1.31 | 0.62 | 0.91 | 0.32 | 0.31 | 0.32 | 0.81 | 0.42 | 0.12 | 0.11 | 0.22 | 0.41 | 0.21 | 0.22 | 0.41 | 0.61 | 0.71 | 0.61 | 0.61 | 0.51 | ||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 6.71 | 1.92 | 1.32 | 0.92 | 0.32 | 0.32 | 0.12 | 0.12 | 0.12 | 0.62 | 0.21 | 0.42 | 0.62 | 0.11 | 0.11 | 0.51 | 0.21 | 0.11 | 0.51 | 0.42 | 0.11 | 0.41 | 0.11 | |
MP2=FULL | 6.71 | 0.91 | 1.61 | 0.71 | 0.42 | 0.42 | 0.12 | 0.12 | 0.01 | 0.61 | 0.31 | 0.51 | 0.11 | 0.11 | 0.11 | 0.51 | 0.31 | 0.01 | 0.61 | 0.42 | 0.11 | 0.41 | 0.11 | ||
MP3 | 0.32 | 0.62 | 0.21 | 1.21 | 0.91 | 0.31 | 0.11 | 0.11 | 0.21 | 0.01 | 0.21 | ||||||||||||||
MP3=FULL | 2.81 | 0.41 | 4.01 | 0.32 | 0.41 | 0.62 | 0.81 | 0.81 | 0.11 | 0.11 | 1.21 | 0.91 | 0.31 | 1.11 | 0.71 | 0.11 | 0.01 | 0.31 | 0.01 | 0.21 | |||||
B2PLYP | 6.51 | 0.11 | 1.31 | 1.11 | 0.32 | 0.41 | 0.11 | 0.11 | 0.11 | 0.51 | 0.11 | 0.41 | 0.41 | 0.12 | 0.61 | 0.21 | 0.31 | 0.31 | 0.11 | 0.31 | 0.11 | ||||
B2PLYP=FULL | 6.51 | 0.11 | 1.31 | 1.11 | 0.41 | 0.41 | 0.11 | 0.11 | 0.11 | 0.51 | 0.11 | 0.41 | 0.41 | 0.01 | 0.61 | 0.21 | 0.31 | 0.31 | 0.11 | 0.31 | 0.11 | ||||
B2PLYP=FULLultrafine | 6.51 | 0.11 | 1.31 | 1.11 | 0.41 | 0.11 | 0.11 | 0.11 | 0.41 | 0.11 | 0.41 | 0.71 | 0.31 | 0.31 | 0.11 | 0.31 | 0.11 | ||||||||
Configuration interaction | CID | 1.91 | 0.41 | 3.11 | 0.32 | 0.91 | 0.41 | 1.01 | 0.51 | 0.31 | 0.21 | 0.51 | 0.31 | 0.51 | |||||||||||
CISD | 1.81 | 0.41 | 3.01 | 0.32 | 0.81 | 0.41 | 1.01 | 0.51 | 0.31 | 0.21 | 0.51 | 0.31 | 0.51 | ||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.12 | 0.61 | 2.91 | 0.31 | 0.31 | 0.81 | 0.71 | 0.52 | 0.01 | 0.21 | 1.21 | 0.81 | 0.41 | 1.21 | 0.71 | 0.11 | 0.01 | 0.31 | 0.11 | 0.31 | ||||
Coupled Cluster | CCD | 2.01 | 0.51 | 3.11 | 0.31 | 0.31 | 0.81 | 0.71 | 0.71 | 0.11 | 0.21 | 1.11 | 0.81 | 0.41 | 1.11 | 0.61 | 0.11 | 0.01 | 0.21 | 0.01 | 0.31 | ||||
CCSD | 0.22 | 0.31 | 0.81 | 0.71 | 0.71 | 0.11 | 0.21 | 1.11 | 0.81 | 0.41 | 0.31 | 1.11 | 0.71 | 0.51 | 0.11 | 0.01 | 0.31 | 0.01 | 0.31 | ||||||
CCSD=FULL | 0.31 | 0.11 | 0.21 | 1.11 | 0.81 | 0.31 | 0.31 | 1.11 | 0.71 | 0.41 | 0.11 | 0.01 | 0.31 | 0.01 | 0.31 | ||||||||||
CCSD(T) | 0.11 | ||||||||||||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.92 | 1.02 | 2.72 | 1.02 | 2.62 | 2.42 | 0.62 | ||
density functional | BLYP | 0.81 | ||||||||
B1B95 | 0.61 | 0.31 | 0.21 | |||||||
B3LYP | 1.62 | 0.22 | 1.42 | 0.22 | 1.42 | 1.22 | 0.22 | |||
B3LYPultrafine | 0.31 | |||||||||
B3PW91 | 0.21 | |||||||||
mPW1PW91 | 0.01 | |||||||||
M06-2X | 0.51 | |||||||||
PBEPBE | 0.42 | |||||||||
PBEPBEultrafine | 0.51 | |||||||||
PBE1PBE | 0.01 | |||||||||
HSEh1PBE | 0.01 | |||||||||
TPSSh | 0.01 | |||||||||
wB97X-D | 3.11 | 0.61 | 2.91 | 0.71 | 2.61 | 2.41 | 0.11 | |||
B97D3 | 0.61 | |||||||||
Moller Plesset perturbation | MP2 | 1.42 | 0.42 | 1.02 | 0.42 | 1.22 | 1.02 | 0.32 | ||
MP2=FULL | 0.31 | |||||||||
MP3 | 0.11 | |||||||||
MP3=FULL | 0.11 | |||||||||
B2PLYP | 0.21 | |||||||||
B2PLYP=FULL | 0.21 | |||||||||
B2PLYP=FULLultrafine | 0.21 | |||||||||
Configuration interaction | CID | 0.31 | ||||||||
CISD | 0.31 | |||||||||
Quadratic configuration interaction | QCISD | 0.11 | ||||||||
Coupled Cluster | CCD | 0.11 | ||||||||
CCSD | 0.11 | |||||||||
CCSD=FULL | 0.11 |