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 |
CH2Br2 | dibromomethane |
CHBr3 | bromoform |
CBr4 | Carbon tetrabromide |
COBr2 | Carbonic dibromide |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.13 | 0.74 | 0.54 | 0.44 | 0.44 | 0.44 | 1.42 | 0.94 | 0.94 | 0.74 | 0.53 | 0.84 | 0.74 | 0.84 | 1.12 | 0.74 | 0.84 | 1.12 | 0.41 | 0.84 |
ROHF | 0.62 | 0.42 | 0.32 | 0.62 | 0.62 | 1.42 | 1.12 | 1.12 | 0.01 | 0.01 | 0.82 | 1.02 | 1.41 | 1.31 | 1.41 | 1.41 | |||||
density functional | LSDA | 0.52 | 2.13 | 1.93 | 1.32 | 0.72 | 0.63 | 0.33 | 0.12 | 0.83 | 0.23 | 0.83 | 0.53 | 0.33 | 0.31 | ||||||
BLYP | 2.13 | 1.24 | 1.44 | 0.94 | 0.64 | 0.64 | 0.64 | 1.04 | 1.04 | 0.44 | 1.02 | 1.22 | 0.94 | 0.84 | 0.73 | 1.51 | 1.21 | 1.51 | |||
B1B95 | 1.84 | 1.02 | 1.34 | 0.74 | 0.34 | 0.34 | 0.74 | 0.74 | 0.74 | 0.24 | 0.62 | 0.82 | 0.64 | 0.44 | 0.34 | 0.53 | 0.51 | 0.81 | |||
B3LYP | 1.84 | 0.94 | 1.14 | 0.74 | 0.44 | 0.44 | 0.74 | 0.84 | 0.84 | 0.34 | 0.82 | 0.84 | 0.74 | 0.64 | 0.92 | 0.54 | 0.64 | 0.92 | 0.91 | 1.21 | |
B3LYPultrafine | 1.22 | 0.43 | 0.32 | 0.22 | 1.12 | 0.32 | 0.82 | 1.02 | 1.02 | 0.73 | 0.91 | 0.74 | 0.91 | 1.21 | |||||||
B3PW91 | 2.13 | 0.94 | 1.24 | 0.74 | 0.44 | 0.34 | 0.74 | 0.84 | 0.84 | 0.34 | 0.82 | 1.02 | 0.64 | 0.64 | 0.43 | 0.82 | 0.71 | 1.11 | |||
mPW1PW91 | 4.04 | 0.84 | 1.24 | 0.64 | 0.34 | 0.34 | 0.74 | 0.84 | 0.74 | 0.34 | 0.72 | 0.92 | 0.64 | 0.54 | 0.34 | 0.72 | 0.61 | 0.91 | |||
M06-2X | 1.82 | 0.62 | 1.24 | 0.52 | 0.33 | 0.02 | 0.12 | 0.72 | 0.72 | 0.33 | 0.52 | 0.62 | 0.52 | 0.43 | 0.31 | 0.42 | 0.31 | 0.61 | |||
PBEPBE | 2.13 | 1.14 | 1.54 | 0.94 | 0.54 | 0.54 | 0.64 | 0.94 | 0.94 | 0.34 | 0.92 | 1.12 | 0.84 | 0.64 | 0.44 | 0.73 | 0.91 | 1.21 | |||
PBEPBEultrafine | 1.32 | 0.43 | 0.42 | 0.32 | 1.22 | 0.42 | 0.92 | 1.12 | 1.02 | 0.92 | 0.91 | 1.21 | 0.91 | 1.21 | |||||||
PBE1PBE | 2.22 | 0.42 | 0.42 | 0.22 | 0.34 | 0.22 | 0.22 | 0.92 | 0.92 | 0.22 | 0.72 | 0.92 | 0.82 | 0.72 | 0.61 | 0.91 | 0.61 | 0.91 | |||
HSEh1PBE | 2.22 | 0.93 | 0.32 | 0.22 | 0.33 | 0.22 | 0.63 | 1.02 | 1.02 | 0.22 | 0.72 | 0.92 | 0.82 | 0.63 | 0.61 | 0.91 | 0.61 | 0.91 | |||
TPSSh | 2.32 | 1.12 | 0.32 | 0.22 | 0.34 | 0.22 | 0.54 | 1.02 | 1.02 | 0.34 | 0.72 | 0.92 | 0.82 | 0.44 | 1.01 | 0.51 | 0.91 | 1.01 | 0.61 | 0.91 | |
wB97X-D | 2.12 | 0.92 | 1.14 | 0.32 | 0.24 | 0.22 | 0.74 | 0.92 | 0.84 | 0.22 | 0.62 | 0.74 | 0.84 | 0.54 | 0.91 | 0.51 | 0.54 | 0.91 | 0.51 | 0.91 | |
B97D3 | 2.32 | 1.14 | 0.12 | 0.12 | 0.54 | 0.42 | 0.54 | 1.22 | 0.94 | 0.42 | 0.74 | 0.84 | 1.02 | 0.74 | 1.41 | 0.91 | 0.74 | 1.41 | 1.01 | 1.41 | |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.63 | 0.84 | 1.64 | 0.74 | 0.44 | 0.44 | 0.64 | 0.54 | 0.64 | 0.54 | 0.42 | 0.54 | 0.44 | 0.14 | 0.31 | 0.24 | 0.23 | 0.31 | 0.31 | 0.41 |
MP2=FULL | 1.63 | 0.84 | 1.74 | 0.64 | 0.44 | 0.44 | 0.74 | 0.54 | 0.64 | 0.84 | 0.32 | 0.72 | 0.54 | 0.14 | 0.41 | 0.22 | 0.63 | 0.51 | 0.41 | 0.61 | |
MP3 | 0.34 | 0.24 | 0.52 | 0.82 | 0.62 | 0.52 | 0.51 | 0.61 | |||||||||||||
MP3=FULL | 0.24 | 0.74 | |||||||||||||||||||
MP4 | 0.84 | 0.54 | 0.73 | 0.51 | 0.82 | 0.01 | 0.33 | 0.21 | 0.31 | 0.41 | 0.41 | ||||||||||
MP4=FULL | 0.92 | 0.22 | 0.82 | 0.51 | 0.62 | 0.42 | 0.21 | 0.41 | 0.71 | ||||||||||||
B2PLYP | 1.92 | 1.02 | 0.52 | 0.32 | 0.33 | 0.12 | 0.12 | 0.92 | 0.92 | 0.33 | 0.62 | 0.82 | 0.82 | 0.44 | 0.61 | 0.62 | 0.61 | 0.81 | |||
B2PLYP=FULL | 1.92 | 1.02 | 0.52 | 0.32 | 0.12 | 0.12 | 0.12 | 0.92 | 0.92 | 0.12 | 0.62 | 0.82 | 0.82 | 0.62 | 0.51 | 0.81 | 0.61 | 0.91 | |||
B2PLYP=FULLultrafine | 1.92 | 1.02 | 0.52 | 0.32 | 0.01 | 0.12 | 0.02 | 0.92 | 0.92 | 0.12 | 0.62 | 0.82 | 0.82 | 0.62 | 0.51 | 0.81 | 0.61 | 0.91 | |||
Configuration interaction | CID | 0.74 | 1.04 | 0.34 | 0.34 | 0.84 | 0.73 | 0.52 | 0.62 | 0.62 | 0.51 | 0.71 | |||||||||
CISD | 0.74 | 1.04 | 0.34 | 0.34 | 0.84 | 0.73 | 0.52 | 0.62 | 0.52 | 0.51 | 0.71 | ||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.64 | 1.34 | 0.44 | 0.24 | 0.34 | 0.84 | 0.64 | 0.74 | 0.54 | 0.52 | 0.72 | 0.53 | 0.44 | 0.62 | 0.53 | 0.41 | 0.51 | |||
QCISD(T) | 0.44 | 0.72 | 0.51 | 0.72 | 0.53 | 0.43 | 0.31 | 0.31 | 0.41 | 0.41 | |||||||||||
QCISD(T)=FULL | 0.22 | 0.22 | 0.51 | 0.62 | 0.42 | 0.51 | 0.21 | 0.41 | 0.51 | 0.41 | 0.71 | ||||||||||
Coupled Cluster | CCD | 0.74 | 1.24 | 0.34 | 0.24 | 0.24 | 0.84 | 0.74 | 0.74 | 0.44 | 0.52 | 0.72 | 0.63 | 0.63 | 0.62 | 0.62 | 0.51 | 0.61 | |||
CCSD | 0.24 | 0.02 | 0.12 | 0.72 | 0.82 | 0.33 | 0.71 | 0.72 | 0.53 | 0.54 | 0.51 | 0.31 | 0.32 | 0.51 | 0.51 | 0.61 | |||||
CCSD=FULL | 0.33 | 0.63 | 0.61 | 0.72 | 0.62 | 0.43 | 0.61 | 0.31 | 0.42 | 0.71 | 0.51 | 0.81 | |||||||||
CCSD(T) | 0.44 | 0.12 | 0.22 | 0.72 | 0.82 | 0.12 | 0.51 | 0.72 | 0.53 | 0.43 | 0.41 | 0.52 | 0.41 | 0.41 | 0.41 | ||||||
CCSD(T)=FULL | 0.33 | 0.51 | 0.01 | 0.53 | 0.43 | 0.51 | 0.42 | 0.41 | |||||||||||||
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 | 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 | 1.24 | 1.24 | 0.94 | 0.84 | 0.42 | 0.84 | |||
ROHF | 0.01 | 0.01 | ||||||||
density functional | LSDA | 0.52 | ||||||||
BLYP | 1.02 | 1.12 | ||||||||
B1B95 | 0.83 | 0.52 | 0.62 | |||||||
B3LYP | 0.84 | 0.84 | 0.74 | 0.64 | 0.82 | 0.74 | ||||
B3LYPultrafine | 0.82 | 0.92 | ||||||||
B3PW91 | 0.72 | 0.82 | ||||||||
mPW1PW91 | 0.62 | 0.72 | ||||||||
M06-2X | 0.42 | 0.52 | ||||||||
PBEPBE | 0.82 | 0.74 | ||||||||
PBEPBEultrafine | 0.82 | 0.92 | ||||||||
PBE1PBE | 0.62 | 0.72 | ||||||||
HSEh1PBE | 0.62 | 0.72 | ||||||||
TPSSh | 0.62 | 0.72 | ||||||||
wB97X-D | 0.72 | 0.82 | 0.62 | 0.62 | 0.62 | 0.62 | ||||
B97D3 | 0.92 | 1.02 | ||||||||
Moller Plesset perturbation | MP2 | 0.84 | 0.74 | 0.64 | 0.44 | 0.22 | 0.34 | |||
MP2=FULL | 0.22 | 0.32 | ||||||||
MP3 | 0.42 | 0.52 | ||||||||
MP4 | 0.32 | 0.32 | ||||||||
MP4=FULL | 0.32 | 0.32 | ||||||||
B2PLYP | 0.52 | 0.62 | ||||||||
B2PLYP=FULL | 0.52 | 0.62 | ||||||||
B2PLYP=FULLultrafine | 0.52 | 0.62 | ||||||||
Configuration interaction | CID | 0.42 | 0.52 | |||||||
CISD | 0.42 | 0.52 | ||||||||
Quadratic configuration interaction | QCISD | 0.32 | 0.42 | |||||||
QCISD(T) | 0.32 | 0.42 | ||||||||
QCISD(T)=FULL | 0.32 | 0.42 | ||||||||
Coupled Cluster | CCD | 0.42 | 0.42 | |||||||
CCSD | 0.42 | 0.42 | ||||||||
CCSD=FULL | 0.42 | 0.42 | ||||||||
CCSD(T) | 0.32 | 0.42 | ||||||||
CCSD(T)=FULL | 0.32 | 0.42 |