IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aFCI
Species with coordinate aFCISpecies | Name |
CH2FI | fluoroiodomethane |
CF3I | trifluoroiodomethane |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
rms differences (calculated - experiment) in degrees
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** | ||
---|---|---|---|---|---|---|---|
hartree fock | HF | 2.11 | 0.81 | 0.41 | 0.14 | 0.01 | |
density functional | LSDA | 0.54 | 0.61 | ||||
BLYP | 3.51 | 0.61 | 0.41 | 0.54 | 0.71 | ||
B1B95 | 3.41 | 0.21 | 0.21 | 0.34 | 0.41 | ||
B3LYP | 3.31 | 0.21 | 0.21 | 0.34 | 0.51 | ||
B3LYPultrafine | 0.21 | 0.61 | 0.51 | ||||
B3PW91 | 3.41 | 0.51 | 0.51 | 0.44 | 0.61 | ||
mPW1PW91 | 3.31 | 0.31 | 0.31 | 0.44 | 0.51 | ||
M06-2X | 2.71 | 0.61 | 0.34 | 0.14 | 0.11 | ||
PBEPBE | 3.71 | 0.71 | 0.61 | 0.54 | 0.81 | ||
PBEPBEultrafine | 0.71 | 0.81 | 0.81 | ||||
PBE1PBE | 3.31 | 0.21 | 0.21 | 0.44 | 0.51 | ||
HSEh1PBE | 3.31 | 0.31 | 0.31 | 0.61 | 0.51 | ||
TPSSh | 3.51 | 0.51 | 0.31 | 0.51 | 0.41 | ||
wB97X-D | 3.31 | 0.31 | 0.84 | 0.61 | 0.51 | ||
B97D3 | 3.51 | 0.84 | 0.61 | 0.91 | 0.81 | ||
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** | ||
Moller Plesset perturbation | MP2 | 2.61 | 0.21 | 0.11 | 0.73 | 0.34 | 0.51 |
MP2=FULL | 2.61 | 0.21 | 0.11 | 0.34 | 0.61 | ||
MP3 | 0.31 | 0.41 | |||||
MP3=FULL | 0.41 | 0.41 | 0.31 | 0.41 | |||
MP4 | 0.21 | 0.51 | 0.51 | ||||
MP4=FULL | 0.21 | 0.61 | 0.51 | ||||
B2PLYP | 2.91 | 0.01 | 0.01 | 0.51 | 0.41 | ||
B2PLYP=FULL | 2.91 | 0.01 | 0.01 | 0.51 | 0.41 | ||
B2PLYP=FULLultrafine | 2.91 | 0.01 | 0.01 | 0.51 | 0.41 | ||
Configuration interaction | CID | 0.51 | 0.31 | 0.24 | 0.31 | ||
CISD | 0.41 | 0.31 | 0.24 | 0.41 | |||
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** | ||
Quadratic configuration interaction | QCISD | 0.41 | 0.31 | 0.24 | 0.41 | ||
QCISD(T) | 0.41 | 0.41 | |||||
QCISD(T)=FULL | 0.41 | 0.41 | |||||
Coupled Cluster | CCD | 0.51 | 0.41 | 0.24 | 0.41 | ||
CCSD | 0.31 | 0.41 | |||||
CCSD=FULL | 0.41 | 0.41 | |||||
CCSD(T) | 0.41 | 0.41 | |||||
CCSD(T)=FULL | 0.41 | 0.51 | |||||
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** |
rms differences (calculated - experiment) in degrees
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.14 | 1.14 | 1.14 | 1.04 | 0.11 | 0.14 | |||
density functional | LSDA | 0.51 | ||||||||
BLYP | 0.61 | 0.71 | ||||||||
B1B95 | 0.41 | 0.51 | ||||||||
B3LYP | 0.94 | 0.94 | 0.94 | 0.84 | 0.41 | 0.54 | ||||
B3LYPultrafine | 0.41 | 0.51 | ||||||||
B3PW91 | 0.61 | 0.71 | ||||||||
mPW1PW91 | 0.51 | 0.61 | ||||||||
M06-2X | 0.11 | 0.11 | ||||||||
PBEPBE | 0.71 | 0.84 | ||||||||
PBEPBEultrafine | 0.71 | 0.81 | ||||||||
PBE1PBE | 0.51 | 0.61 | ||||||||
HSEh1PBE | 0.51 | 0.61 | ||||||||
TPSSh | 0.41 | 0.51 | ||||||||
wB97X-D | 0.01 | 0.01 | 0.31 | 0.31 | 0.41 | 0.61 | ||||
B97D3 | 0.71 | 0.81 | ||||||||
Moller Plesset perturbation | MP2 | 1.44 | 1.34 | 1.34 | 1.34 | 0.41 | 0.74 | |||
MP2=FULL | 0.51 | 0.41 | ||||||||
MP3 | 0.41 | 0.31 | ||||||||
MP3=FULL | 0.41 | 0.41 | ||||||||
MP4 | 0.51 | 0.31 | ||||||||
MP4=FULL | 0.51 | 0.41 | ||||||||
B2PLYP | 0.41 | 0.41 | ||||||||
B2PLYP=FULL | 0.41 | 0.41 | ||||||||
B2PLYP=FULLultrafine | 0.41 | 0.41 | ||||||||
Configuration interaction | CID | 0.31 | 0.31 | |||||||
CISD | 0.31 | 0.31 | ||||||||
Quadratic configuration interaction | QCISD | 0.31 | 0.31 | |||||||
QCISD(T) | 0.41 | 0.31 | ||||||||
QCISD(T)=FULL | 0.41 | 0.31 | ||||||||
Coupled Cluster | CCD | 0.31 | 0.31 | |||||||
CCSD | 0.31 | 0.31 | ||||||||
CCSD=FULL | 0.31 | 0.41 | ||||||||
CCSD(T) | 0.41 | 0.31 | ||||||||
CCSD(T)=FULL | 0.41 | 0.31 |