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 |
CH2ClI | chloroiodomethane |
STO-3G | 3-21G | 3-21G* | ||
---|---|---|---|---|
hartree fock | HF | 2.21 | 0.41 | 0.51 |
density functional | BLYP | 3.01 | 1.11 | 1.11 |
B1B95 | 2.81 | 0.51 | 0.51 | |
B3LYP | 2.71 | 0.81 | 0.81 | |
B3LYPultrafine | 0.81 | |||
B3PW91 | 2.91 | 0.81 | 0.81 | |
mPW1PW91 | 2.71 | 0.71 | 0.71 | |
M06-2X | 2.21 | 0.01 | 0.11 | |
PBEPBE | 3.11 | 0.91 | 0.91 | |
PBEPBEultrafine | 0.91 | |||
PBE1PBE | 2.71 | 0.61 | 0.61 | |
HSEh1PBE | 2.71 | 0.71 | 0.71 | |
TPSSh | 2.81 | 0.71 | 0.61 | |
wB97X-D | 2.71 | 0.51 | 0.51 | |
B97D3 | 2.81 | 0.91 | 0.91 | |
STO-3G | 3-21G | 3-21G* | ||
Moller Plesset perturbation | MP2 | 2.31 | 0.61 | 0.11 |
MP2=FULL | 2.31 | 0.61 | 0.11 | |
B2PLYP | 2.41 | 0.61 | 0.51 | |
B2PLYP=FULL | 2.41 | 0.61 | 0.51 | |
B2PLYP=FULLultrafine | 2.41 | 0.61 | 0.51 | |
Configuration interaction | CID | 0.61 | 0.31 | |
CISD | 0.51 | 0.21 | ||
STO-3G | 3-21G | 3-21G* | ||
Quadratic configuration interaction | QCISD | 0.51 | 0.11 | |
Coupled Cluster | CCD | 0.61 | 0.21 | |
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 | 1.01 | 1.11 | 0.91 | 0.81 | 1.01 | 1.01 | |||
density functional | LSDA | 1.11 | ||||||||
BLYP | 1.71 | 1.81 | ||||||||
B1B95 | 1.11 | 1.11 | ||||||||
B3LYP | 1.41 | 1.61 | 1.31 | 1.31 | 1.41 | 1.51 | ||||
B3LYPultrafine | 1.41 | 1.51 | ||||||||
B3PW91 | 1.31 | 1.41 | ||||||||
mPW1PW91 | 1.21 | 1.31 | ||||||||
M06-2X | 0.71 | 0.71 | ||||||||
PBEPBE | 1.51 | 1.51 | ||||||||
PBEPBEultrafine | 1.51 | 1.51 | ||||||||
PBE1PBE | 1.21 | 1.21 | ||||||||
HSEh1PBE | 1.21 | 1.21 | ||||||||
TPSSh | 1.21 | 1.31 | ||||||||
wB97X-D | 1.11 | 1.31 | 1.01 | 0.91 | 1.11 | 1.11 | ||||
B97D3 | 1.51 | 1.61 | ||||||||
Moller Plesset perturbation | MP2 | 1.31 | 1.31 | 1.21 | 1.01 | 0.81 | 0.61 | |||
MP2=FULL | 0.81 | 0.71 | ||||||||
MP3 | 1.01 | |||||||||
MP3=FULL | 1.01 | |||||||||
MP4 | 0.81 | |||||||||
MP4=FULL | 0.91 | |||||||||
B2PLYP | 1.11 | 1.11 | ||||||||
B2PLYP=FULL | 1.11 | 1.11 | ||||||||
B2PLYP=FULLultrafine | 1.11 | 1.11 | ||||||||
Configuration interaction | CID | 1.01 | 1.01 | |||||||
CISD | 1.01 | 1.01 | ||||||||
Quadratic configuration interaction | QCISD | 0.91 | 0.91 | |||||||
QCISD(T) | 0.81 | 0.81 | ||||||||
QCISD(T)=FULL | 0.91 | 0.81 | ||||||||
Coupled Cluster | CCD | 0.91 | 0.91 | |||||||
CCSD | 0.91 | 0.91 | ||||||||
CCSD=FULL | 1.01 | 0.91 | ||||||||
CCSD(T) | 0.81 | 0.81 | ||||||||
CCSD(T)=FULL | 0.91 | 0.81 |