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 |
CH3I | methyl iodide |
C2H5I | Ethyl iodide |
CH2FI | fluoroiodomethane |
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** | ||
---|---|---|---|---|---|---|---|
hartree fock | HF | 2.22 | 0.23 | 0.32 | 0.23 | 0.12 | |
density functional | LSDA | 0.52 | 1.11 | ||||
BLYP | 2.02 | 1.63 | 1.52 | 0.83 | 1.02 | ||
B1B95 | 2.02 | 0.63 | 0.72 | 0.33 | 0.42 | ||
B3LYP | 2.02 | 1.03 | 0.92 | 0.43 | 0.62 | ||
B3LYPultrafine | 1.22 | 0.52 | 0.81 | ||||
B3PW91 | 2.02 | 0.93 | 0.92 | 0.43 | 0.62 | ||
mPW1PW91 | 2.02 | 0.83 | 0.72 | 0.33 | 0.52 | ||
M06-2X | 2.12 | 0.72 | 0.32 | 0.22 | 0.21 | ||
PBEPBE | 2.12 | 1.43 | 1.32 | 0.63 | 0.92 | ||
PBEPBEultrafine | 1.72 | 0.72 | 1.31 | ||||
PBE1PBE | 2.02 | 0.82 | 1.01 | 0.22 | 0.61 | ||
HSEh1PBE | 2.02 | 1.12 | 1.01 | 0.32 | 0.61 | ||
TPSSh | 2.02 | 1.22 | 1.31 | 0.52 | 0.91 | ||
wB97X-D | 2.12 | 0.82 | 0.62 | 0.32 | 0.21 | ||
B97D3 | 2.02 | 1.53 | 1.91 | 1.02 | 1.51 | ||
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** | ||
Moller Plesset perturbation | MP2 | 2.22 | 0.63 | 0.72 | 0.31 | 0.43 | 0.52 |
MP2=FULL | 2.22 | 0.63 | 0.72 | 0.53 | 0.52 | ||
MP3 | 0.52 | 0.11 | |||||
MP3=FULL | 0.72 | 0.61 | 0.52 | 0.21 | |||
MP4 | 0.72 | 0.42 | 0.11 | ||||
MP4=FULL | 0.72 | 0.21 | 0.11 | ||||
B2PLYP | 2.02 | 0.92 | 1.01 | 0.22 | 0.51 | ||
B2PLYP=FULL | 2.02 | 0.92 | 1.01 | 0.22 | 0.51 | ||
B2PLYP=FULLultrafine | 2.02 | 0.92 | 1.01 | 0.22 | 0.51 | ||
Configuration interaction | CID | 0.63 | 0.22 | 0.63 | 0.52 | ||
CISD | 0.53 | 0.32 | 0.53 | 0.42 | |||
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** | ||
Quadratic configuration interaction | QCISD | 0.53 | 0.52 | 0.53 | 0.42 | ||
QCISD(T) | 0.21 | 0.21 | 0.43 | 0.42 | |||
QCISD(T)=FULL | 0.42 | 0.11 | |||||
Coupled Cluster | CCD | 0.63 | 0.42 | 0.63 | 0.52 | ||
CCSD | 0.52 | 0.11 | |||||
CCSD=FULL | 0.52 | 0.21 | |||||
CCSD(T) | 0.21 | 0.21 | 0.43 | 0.42 | |||
CCSD(T)=FULL | 0.42 | 0.11 | |||||
STO-3G | 3-21G | 3-21G* | 6-31G* | 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 | 0.83 | 0.83 | 0.73 | 0.73 | 0.13 | 0.13 | |||
ROHF | 0.11 | 0.12 | ||||||||
density functional | LSDA | 0.63 | 0.41 | |||||||
BLYP | 1.03 | 0.83 | ||||||||
B1B95 | 0.31 | 0.31 | 0.21 | 0.11 | 0.33 | 0.23 | ||||
B3LYP | 0.53 | 0.53 | 0.33 | 0.53 | 0.63 | 0.43 | ||||
B3LYPultrafine | 0.63 | 0.43 | ||||||||
B3PW91 | 0.53 | 0.43 | ||||||||
mPW1PW91 | 0.43 | 0.33 | ||||||||
M06-2X | 0.23 | 0.13 | ||||||||
PBEPBE | 0.83 | 0.63 | ||||||||
PBEPBEultrafine | 0.83 | 0.63 | ||||||||
PBE1PBE | 0.43 | 0.33 | ||||||||
HSEh1PBE | 0.43 | 0.33 | ||||||||
TPSSh | 0.63 | 0.43 | ||||||||
wB97X-D | 0.62 | 0.52 | 0.52 | 0.42 | 0.33 | 0.33 | ||||
B97D3 | 1.03 | 0.83 | ||||||||
Moller Plesset perturbation | MP2 | 1.43 | 1.33 | 1.33 | 1.23 | 0.43 | 0.33 | |||
MP2=FULL | 0.43 | 0.43 | ||||||||
ROMP2 | 0.51 | 0.42 | ||||||||
MP3 | 0.43 | 0.33 | ||||||||
MP3=FULL | 0.43 | 0.43 | ||||||||
MP4 | 0.43 | 0.33 | ||||||||
MP4=FULL | 0.33 | 0.33 | ||||||||
B2PLYP | 0.33 | 0.23 | ||||||||
B2PLYP=FULL | 0.33 | 0.13 | ||||||||
B2PLYP=FULLultrafine | 0.33 | 0.13 | ||||||||
Configuration interaction | CID | 0.43 | 0.43 | |||||||
CISD | 0.43 | 0.43 | ||||||||
Quadratic configuration interaction | QCISD | 0.43 | 0.33 | |||||||
QCISD(T) | 0.33 | 0.23 | ||||||||
QCISD(T)=FULL | 0.33 | 0.33 | ||||||||
Coupled Cluster | CCD | 0.53 | 0.43 | |||||||
CCSD | 0.43 | 0.33 | ||||||||
CCSD=FULL | 0.43 | 0.43 | ||||||||
CCSD(T) | 0.33 | 0.23 | ||||||||
CCSD(T)=FULL | 0.33 | 0.33 |