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 |
PCl3 | Phosphorus trichloride |
Cl3PO | Phosphoryl chloride |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.82 | 1.92 | 0.32 | 0.22 | 0.52 | 0.52 | 0.42 | 0.42 | 0.32 | 0.52 | 0.42 | 0.22 | 0.32 | 0.02 | 0.32 | 0.42 | 0.32 | |
density functional | LSDA | 1.52 | 2.02 | 0.72 | 0.92 | 0.72 | 0.72 | 0.72 | 0.52 | 0.52 | 0.52 | 0.62 | 0.32 | 0.52 | |||||
BLYP | 1.22 | 1.72 | 1.02 | 1.32 | 3.52 | 1.22 | 1.12 | 1.02 | 1.02 | 0.82 | 0.92 | 0.82 | 0.72 | ||||||
B1B95 | 1.52 | 0.62 | 0.62 | 0.62 | 0.62 | 0.62 | 0.52 | 0.52 | 0.42 | 0.42 | 0.22 | 0.32 | 3.01 | ||||||
B3LYP | 1.52 | 1.82 | 0.72 | 0.82 | 0.82 | 0.82 | 0.82 | 0.62 | 0.52 | 0.52 | 0.62 | 0.62 | 0.52 | 0.41 | 0.42 | 0.52 | |||
B3LYPultrafine | 0.82 | 0.52 | 0.72 | ||||||||||||||||
B3PW91 | 1.92 | 0.72 | 0.72 | 0.82 | 0.82 | 0.82 | 0.62 | 0.52 | 0.52 | 0.42 | 0.42 | 3.41 | |||||||
mPW1PW91 | 2.02 | 0.62 | 0.72 | 0.72 | 0.72 | 0.62 | 0.62 | 0.42 | 0.52 | 0.41 | 0.32 | ||||||||
M06-2X | 0.42 | 0.22 | 3.11 | 3.21 | 3.11 | ||||||||||||||
PBEPBE | 1.92 | 1.02 | 1.02 | 1.02 | 0.82 | 0.82 | 0.72 | 0.71 | 0.62 | 0.71 | |||||||||
PBEPBEultrafine | 1.02 | ||||||||||||||||||
PBE1PBE | 0.72 | ||||||||||||||||||
HSEh1PBE | 2.02 | 0.72 | 0.72 | 0.32 | |||||||||||||||
TPSSh | 2.72 | 2.72 | 2.42 | 2.52 | |||||||||||||||
wB97X-D | 2.32 | 2.52 | 2.52 | 2.42 | 2.62 | 2.52 | 2.32 | 2.32 | |||||||||||
B97D3 | 5.82 | 3.12 | 3.02 | 2.92 | 2.52 | 0.82 | 2.82 | 0.62 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.22 | 0.82 | 0.92 | 2.32 | 0.72 | 0.72 | 2.22 | 0.62 | 2.22 | 0.42 | 0.72 | 3.11 | 0.21 | 3.11 | 0.32 | |||
MP2=FULL | 0.71 | 2.32 | 0.72 | 0.72 | 0.52 | 2.91 | 0.31 | 3.01 | 0.21 | 2.91 | 0.32 | ||||||||
MP3 | 0.62 | 2.42 | |||||||||||||||||
MP3=FULL | 2.42 | 2.32 | |||||||||||||||||
MP4 | 0.91 | 0.21 | |||||||||||||||||
B2PLYP | 2.62 | 3.41 | 2.42 | 3.41 | |||||||||||||||
Configuration interaction | CID | 0.52 | |||||||||||||||||
CISD | 0.52 | ||||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.02 | 3.51 | 0.61 | 0.42 | 3.31 | 3.31 | 3.31 | |||||||||||
Coupled Cluster | CCD | 3.41 | |||||||||||||||||
CCSD | 2.42 | 3.21 | 3.31 | 3.21 | |||||||||||||||
CCSD=FULL | 3.41 | 0.11 | 3.11 | 3.01 | |||||||||||||||
CCSD(T) | 0.62 | ||||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.22 | 0.12 | 0.12 | 0.12 | 0.82 | 0.52 | 2.02 | ||
density functional | B1B95 | 0.62 | 0.42 | |||||||
B3LYP | 0.72 | 0.52 | 0.82 | 0.52 | 1.12 | 0.82 | 2.42 | |||
PBEPBE | 2.52 | |||||||||
Moller Plesset perturbation | MP2 | 0.92 | 0.52 | 0.82 | 0.42 | 1.32 | 0.92 | 2.02 |