IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aFCCl
Species with coordinate aFCClSpecies | Name |
CHF2Cl | difluorochloromethane |
CFCl3 | Trichloromonofluoromethane |
CF2Cl2 | difluorodichloromethane |
CF3Cl | Methane, chlorotrifluoro- |
CH2FCl | fluorochloromethane |
CHFClBr | fluorochlorobromomethane |
CFCl | chlorofluoromethylene |
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 | 6-31G* | 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 | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.215 | 1.315 | 0.715 | 0.915 | 0.515 | 0.515 | 0.59 | 0.415 | 0.415 | 0.415 | 0.315 | 0.315 | 0.415 | 0.315 | 0.310 | 0.415 | 0.315 | 0.39 | 0.213 | 0.27 | 0.210 | 0.38 | 0.315 | |
density functional | LSDA | 2.53 | 0.21 | 1.23 | 1.43 | 1.23 | 1.23 | 1.13 | 0.93 | 0.93 | 1.13 | 1.01 | 0.92 | 1.03 | 0.83 | 1.03 | 0.82 | 0.14 | 0.17 | 0.27 | |||||
BLYP | 1.715 | 1.515 | 0.915 | 0.815 | 0.715 | 0.715 | 0.515 | 0.515 | 0.515 | 0.715 | 0.49 | 0.59 | 0.515 | 0.415 | 0.512 | 0.49 | 0.24 | 0.27 | 0.27 | 0.38 | 0.28 | ||||
B1B95 | 1.615 | 0.38 | 0.815 | 0.915 | 0.612 | 0.615 | 0.615 | 0.515 | 0.514 | 0.615 | 0.49 | 0.59 | 0.515 | 0.415 | 0.515 | 0.413 | 0.14 | 0.17 | 0.27 | 0.38 | 0.28 | ||||
B3LYP | 1.615 | 1.415 | 0.815 | 0.815 | 0.615 | 0.615 | 0.515 | 0.515 | 0.512 | 0.615 | 0.312 | 0.415 | 0.515 | 0.415 | 0.49 | 0.512 | 0.315 | 0.39 | 0.213 | 0.27 | 0.210 | 0.38 | 0.28 | ||
B3LYPultrafine | 1.49 | 0.615 | 0.79 | 0.612 | 0.59 | 0.48 | 0.49 | 0.49 | 0.59 | 0.415 | 0.59 | 0.315 | 0.24 | 0.27 | 0.27 | 0.38 | 0.28 | ||||||||
B3PW91 | 1.612 | 1.315 | 0.715 | 0.815 | 0.615 | 0.615 | 0.515 | 0.515 | 0.512 | 0.615 | 0.39 | 0.49 | 0.515 | 0.415 | 0.512 | 0.410 | 0.24 | 0.17 | 0.27 | 0.28 | 0.18 | ||||
mPW1PW91 | 1.612 | 1.315 | 0.812 | 0.815 | 0.615 | 0.615 | 0.515 | 0.515 | 0.515 | 0.615 | 0.39 | 0.49 | 0.515 | 0.412 | 0.512 | 0.49 | 0.24 | 0.17 | 0.27 | 0.28 | 0.18 | ||||
M06-2X | 1.89 | 1.49 | 0.815 | 1.19 | 0.715 | 0.89 | 0.89 | 0.79 | 0.79 | 0.810 | 0.28 | 0.69 | 0.79 | 0.510 | 0.79 | 0.510 | 0.24 | 0.17 | 0.27 | 0.38 | 0.28 | ||||
PBEPBE | 1.712 | 1.415 | 0.912 | 0.912 | 0.615 | 0.615 | 0.515 | 0.515 | 0.515 | 0.715 | 0.49 | 0.49 | 0.515 | 0.415 | 0.69 | 0.412 | 0.24 | 0.27 | 0.210 | 0.28 | 0.18 | ||||
PBEPBEultrafine | 1.49 | 0.615 | 0.79 | 0.69 | 0.69 | 0.58 | 0.49 | 0.49 | 0.69 | 0.49 | 0.69 | 0.49 | 0.24 | 0.27 | 0.27 | 0.28 | 0.18 | ||||||||
PBE1PBE | 1.79 | 0.38 | 0.89 | 0.99 | 0.615 | 0.79 | 0.69 | 0.59 | 0.59 | 0.69 | 0.49 | 0.49 | 0.59 | 0.49 | 0.69 | 0.49 | 0.14 | 0.17 | 0.27 | 0.28 | 0.18 | ||||
HSEh1PBE | 1.79 | 1.315 | 0.89 | 0.99 | 0.615 | 0.79 | 0.515 | 0.59 | 0.59 | 0.69 | 0.49 | 0.49 | 0.59 | 0.415 | 0.69 | 0.49 | 0.14 | 0.17 | 0.27 | 0.28 | 0.18 | ||||
TPSSh | 1.89 | 1.49 | 0.99 | 0.99 | 0.715 | 0.79 | 0.615 | 0.69 | 0.69 | 0.715 | 0.59 | 0.59 | 0.69 | 0.515 | 0.59 | 0.79 | 0.59 | 0.49 | 0.24 | 0.17 | 0.27 | 0.38 | 0.28 | ||
wB97X-D | 1.79 | 1.29 | 0.815 | 0.99 | 0.615 | 0.79 | 0.615 | 0.59 | 0.515 | 0.79 | 0.49 | 0.415 | 0.515 | 0.415 | 0.49 | 0.69 | 0.415 | 0.49 | 0.24 | 0.27 | 0.27 | 0.38 | 0.28 | ||
B97D3 | 1.99 | 1.215 | 0.89 | 0.89 | 0.615 | 0.79 | 0.515 | 0.69 | 0.515 | 0.79 | 0.415 | 0.415 | 0.69 | 0.515 | 0.49 | 0.59 | 0.415 | 0.39 | 0.24 | 0.27 | 0.27 | 0.28 | 0.18 | ||
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 | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.412 | 1.315 | 0.615 | 0.915 | 0.515 | 0.512 | 0.615 | 0.415 | 0.415 | 0.612 | 0.39 | 0.415 | 0.415 | 0.415 | 0.39 | 0.512 | 0.413 | 0.39 | 0.213 | 0.17 | 0.110 | 0.38 | 0.28 | |
MP2=FULL | 1.412 | 1.412 | 0.712 | 0.912 | 0.515 | 0.515 | 0.615 | 0.415 | 0.412 | 0.612 | 0.39 | 0.49 | 0.412 | 0.315 | 0.39 | 0.59 | 0.310 | 0.39 | 0.213 | 0.17 | 0.14 | 0.110 | 0.38 | 0.28 | |
MP3 | 0.612 | 0.615 | 0.81 | 0.92 | 0.92 | 0.72 | 0.14 | 0.17 | 0.27 | ||||||||||||||||
MP3=FULL | 2.42 | 1.52 | 2.02 | 0.615 | 1.22 | 0.615 | 0.82 | 0.82 | 1.12 | 0.71 | 0.92 | 0.92 | 0.62 | 1.22 | 0.72 | 0.14 | 0.17 | 0.17 | |||||||
MP4 | 1.95 | 0.95 | 0.65 | 1.11 | 1.02 | 1.02 | 0.82 | 1.32 | 1.02 | 0.14 | 0.17 | 0.17 | |||||||||||||
MP4=FULL | 2.32 | 1.32 | 0.82 | 0.91 | 1.02 | 0.72 | 1.32 | 1.11 | 0.14 | 0.17 | 0.17 | ||||||||||||||
B2PLYP | 1.79 | 1.49 | 0.89 | 0.99 | 0.615 | 0.69 | 0.69 | 0.59 | 0.59 | 0.610 | 0.49 | 0.49 | 0.59 | 0.415 | 0.69 | 0.410 | 0.24 | 0.17 | 0.27 | 0.38 | 0.28 | ||||
B2PLYP=FULL | 1.79 | 1.49 | 0.89 | 0.99 | 0.69 | 0.69 | 0.69 | 0.59 | 0.59 | 0.69 | 0.39 | 0.49 | 0.59 | 0.49 | 0.69 | 0.49 | 0.24 | 0.17 | 0.27 | 0.38 | 0.28 | ||||
B2PLYP=FULLultrafine | 1.79 | 1.49 | 0.89 | 0.99 | 0.38 | 0.69 | 0.69 | 0.59 | 0.59 | 0.69 | 0.39 | 0.49 | 0.28 | 0.28 | 0.59 | 0.28 | 0.24 | 0.17 | 0.24 | 0.27 | 0.38 | 0.28 | |||
Configuration interaction | CID | 1.412 | 0.712 | 0.912 | 0.515 | 0.412 | 0.38 | 0.27 | 0.17 | 0.24 | 0.17 | 0.27 | 0.17 | 0.17 | |||||||||||
CISD | 1.412 | 0.712 | 1.012 | 0.515 | 0.412 | 0.38 | 0.27 | 0.17 | 0.24 | 0.17 | 0.27 | 0.27 | 0.03 | ||||||||||||
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 | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.315 | 0.712 | 1.012 | 0.612 | 0.612 | 0.612 | 0.412 | 0.415 | 0.612 | 0.48 | 0.59 | 0.510 | 0.410 | 0.69 | 0.410 | 0.24 | 0.17 | 0.17 | 0.27 | 0.17 | ||||
QCISD(T) | 0.612 | 0.49 | 0.48 | 0.59 | 0.59 | 0.49 | 0.69 | 0.49 | 0.14 | 0.17 | 0.17 | 0.27 | 0.17 | ||||||||||||
QCISD(T)=FULL | 0.69 | 0.79 | 0.38 | 0.59 | 0.39 | 0.54 | 0.69 | 0.48 | 0.45 | 0.14 | 0.17 | 0.17 | 0.27 | 0.17 | |||||||||||
QCISD(TQ) | 1.71 | 1.51 | 1.31 | 1.01 | 1.51 | ||||||||||||||||||||
QCISD(TQ)=FULL | 1.61 | 1.41 | 1.21 | 1.51 | |||||||||||||||||||||
Coupled Cluster | CCD | 1.412 | 0.712 | 1.012 | 0.515 | 0.512 | 0.612 | 0.412 | 0.412 | 0.612 | 0.38 | 0.59 | 0.410 | 0.49 | 0.69 | 0.49 | 0.14 | 0.17 | 0.17 | 0.27 | 0.17 | ||||
CCSD | 0.615 | 0.27 | 0.37 | 0.27 | 0.27 | 0.610 | 0.38 | 0.59 | 0.59 | 0.410 | 0.48 | 0.69 | 0.410 | 1.01 | 0.14 | 0.17 | 0.17 | 0.27 | 0.17 | ||||||
CCSD=FULL | 0.610 | 0.510 | 0.38 | 0.49 | 0.49 | 0.310 | 0.38 | 0.69 | 0.310 | 0.81 | 0.24 | 0.17 | 0.14 | 0.17 | 0.27 | 0.13 | |||||||||
CCSD(T) | 0.615 | 0.69 | 0.79 | 0.49 | 0.49 | 0.69 | 0.48 | 0.59 | 0.59 | 0.49 | 0.48 | 0.69 | 0.48 | 0.54 | 0.14 | 0.17 | 0.17 | 0.27 | 0.17 | ||||||
CCSD(T)=FULL | 0.69 | 0.38 | 0.59 | 0.59 | 0.39 | 0.54 | 0.69 | 0.48 | 0.38 | 0.14 | 0.17 | 0.17 | 0.27 | 0.17 | |||||||||||
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 | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
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 | 0.815 | 0.414 | 0.915 | 0.414 | 0.715 | 0.715 | 0.315 | ||
density functional | BLYP | 0.28 | ||||||||
B1B95 | 0.513 | 0.213 | 0.18 | |||||||
B3LYP | 0.815 | 0.514 | 0.815 | 0.514 | 0.715 | 0.715 | 0.315 | |||
B3LYPultrafine | 0.28 | |||||||||
B3PW91 | 0.18 | |||||||||
mPW1PW91 | 0.18 | |||||||||
M06-2X | 0.28 | |||||||||
PBEPBE | 0.415 | |||||||||
PBEPBEultrafine | 0.18 | |||||||||
PBE1PBE | 0.18 | |||||||||
HSEh1PBE | 0.18 | |||||||||
TPSSh | 0.18 | |||||||||
wB97X-D | 0.99 | 0.68 | 0.99 | 0.68 | 0.89 | 0.89 | 0.28 | |||
B97D3 | 0.18 | |||||||||
Moller Plesset perturbation | MP2 | 1.115 | 0.514 | 1.115 | 0.614 | 0.915 | 0.915 | 0.315 | ||
MP2=FULL | 0.18 | |||||||||
B2PLYP | 0.28 | |||||||||
B2PLYP=FULL | 0.28 | |||||||||
B2PLYP=FULLultrafine | 0.28 | |||||||||
Configuration interaction | CID | 0.17 | ||||||||
CISD | 0.17 | |||||||||
Quadratic configuration interaction | QCISD | 0.17 | ||||||||
QCISD(T) | 0.17 | |||||||||
QCISD(T)=FULL | 0.17 | |||||||||
Coupled Cluster | CCD | 0.17 | ||||||||
CCSD | 0.17 | |||||||||
CCSD=FULL | 0.17 | |||||||||
CCSD(T) | 0.17 | |||||||||
CCSD(T)=FULL | 0.17 |