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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 |
CH2I2 | Diiodomethane |
STO-3G | 3-21G | 3-21G* | 6-311G* | 6-311G** | ||
---|---|---|---|---|---|---|
hartree fock | HF | 4.11 | 2.41 | 1.11 | 2.11 | 2.11 |
density functional | LSDA | 2.11 | 2.11 | |||
BLYP | 4.81 | 3.11 | 1.81 | 3.11 | 3.11 | |
B1B95 | 4.61 | 0.81 | 0.81 | 2.11 | 2.01 | |
B3LYP | 4.51 | 2.71 | 1.51 | 2.71 | 2.61 | |
B3LYPultrafine | 2.71 | 2.71 | 2.61 | |||
B3PW91 | 4.61 | 2.61 | 1.21 | 2.41 | 2.41 | |
mPW1PW91 | 4.51 | 2.51 | 1.01 | 2.31 | 2.21 | |
M06-2X | 4.01 | 1.71 | 0.41 | 1.71 | 1.61 | |
PBEPBE | 4.81 | 2.81 | 1.31 | 2.61 | 2.61 | |
PBEPBEultrafine | 2.81 | 2.61 | 2.61 | |||
PBE1PBE | 4.41 | 0.91 | 0.91 | 2.21 | 2.11 | |
HSEh1PBE | 4.41 | 2.51 | 1.01 | 2.31 | 2.21 | |
TPSSh | 4.71 | 2.71 | 1.21 | 2.31 | 2.31 | |
wB97X-D | 4.31 | 2.31 | 0.91 | 2.21 | 2.21 | |
B97D3 | 4.61 | 2.71 | 1.51 | 2.71 | 2.71 | |
STO-3G | 3-21G | 3-21G* | 6-311G* | 6-311G** | ||
Moller Plesset perturbation | MP2 | 3.91 | 2.41 | 0.11 | 1.81 | 2.01 |
MP2=FULL | 3.91 | 2.41 | 0.01 | 1.81 | 2.01 | |
MP3 | 2.01 | 2.11 | ||||
MP3=FULL | 2.51 | 0.31 | 2.01 | 2.21 | ||
MP4 | 2.31 | 1.81 | 1.91 | |||
MP4=FULL | 2.31 | 1.81 | 2.01 | |||
B2PLYP | 4.21 | 2.51 | 0.81 | 2.21 | 2.31 | |
B2PLYP=FULL | 4.21 | 2.51 | 0.81 | 2.21 | 2.31 | |
B2PLYP=FULLultrafine | 4.21 | 2.51 | 0.81 | 2.21 | 2.31 | |
Configuration interaction | CID | 2.51 | 0.51 | 2.01 | 2.21 | |
CISD | 2.41 | 0.51 | 2.01 | 2.11 | ||
STO-3G | 3-21G | 3-21G* | 6-311G* | 6-311G** | ||
Quadratic configuration interaction | QCISD | 2.31 | 0.31 | 1.91 | 2.11 | |
QCISD(T) | 1.71 | 2.01 | ||||
QCISD(T)=FULL | 1.81 | 2.01 | ||||
Coupled Cluster | CCD | 2.41 | 0.31 | 2.01 | 2.11 | |
CCSD | 1.91 | 2.11 | ||||
CCSD=FULL | 1.91 | 2.11 | ||||
CCSD(T) | 1.81 | 2.01 | ||||
CCSD(T)=FULL | 1.81 | 2.01 | ||||
STO-3G | 3-21G | 3-21G* | 6-311G* | 6-311G** |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.31 | 2.21 | 2.01 | 1.81 | 1.61 | 1.51 | |||
density functional | LSDA | 1.31 | ||||||||
BLYP | 2.51 | 2.51 | ||||||||
B1B95 | 1.41 | 1.31 | ||||||||
B3LYP | 2.51 | 2.61 | 2.31 | 2.11 | 2.11 | 2.01 | ||||
B3LYPultrafine | 2.11 | 2.01 | ||||||||
B3PW91 | 1.71 | 1.71 | ||||||||
mPW1PW91 | 1.61 | 1.51 | ||||||||
M06-2X | 1.01 | 1.01 | ||||||||
PBEPBE | 1.91 | 1.91 | ||||||||
PBEPBEultrafine | 1.91 | 1.91 | ||||||||
PBE1PBE | 1.51 | 1.51 | ||||||||
HSEh1PBE | 1.61 | 1.51 | ||||||||
TPSSh | 1.71 | 1.61 | ||||||||
wB97X-D | 2.11 | 2.21 | 1.81 | 1.71 | 1.51 | 1.51 | ||||
B97D3 | 2.11 | 2.11 | ||||||||
Moller Plesset perturbation | MP2 | 2.41 | 2.41 | 2.11 | 1.91 | 1.01 | 0.71 | |||
MP2=FULL | 1.01 | 0.71 | ||||||||
MP3 | 1.41 | 1.41 | ||||||||
MP3=FULL | 1.41 | 1.51 | ||||||||
MP4 | 1.11 | 0.81 | ||||||||
MP4=FULL | 1.21 | 0.81 | ||||||||
B2PLYP | 1.61 | 1.51 | ||||||||
B2PLYP=FULL | 1.61 | 1.51 | ||||||||
B2PLYP=FULLultrafine | 1.61 | 1.51 | ||||||||
Configuration interaction | CID | 1.51 | 1.51 | |||||||
CISD | 1.51 | 1.51 | ||||||||
Quadratic configuration interaction | QCISD | 1.31 | 1.11 | |||||||
QCISD(T) | 1.21 | 1.11 | ||||||||
QCISD(T)=FULL | 1.31 | 1.11 | ||||||||
Coupled Cluster | CCD | 1.31 | 1.21 | |||||||
CCSD | 1.31 | 1.21 | ||||||||
CCSD=FULL | 1.31 | 1.21 | ||||||||
CCSD(T) | 1.21 | 1.11 | ||||||||
CCSD(T)=FULL | 1.31 | 1.11 |