IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aFClF
Species with coordinate aFClFSpecies | Name |
ClF3 | Chlorine trifluoride |
ClF5 | chlorinepentafluoride |
ClOF3 | Chlorine trifluoride oxide |
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.89 | 4.37 | 2.69 | 3.57 | 1.99 | 1.99 | 1.79 | 1.89 | 1.89 | 1.79 | 1.79 | 1.79 | 1.59 | 1.34 | 1.69 | 1.69 | 1.34 | 1.23 | 1.17 | 1.03 | 1.17 | 1.76 | ||
ROHF | 1.23 | 1.03 | |||||||||||||||||||||||
density functional | LSDA | 4.39 | 1.04 | 1.59 | 1.56 | 1.29 | 1.29 | 0.89 | 0.99 | 0.99 | 1.09 | 1.15 | 0.89 | 0.89 | 0.89 | 1.05 | 1.23 | 0.93 | 0.83 | 0.93 | |||||
BLYP | 4.79 | 4.16 | 2.19 | 34.32 | 1.29 | 1.19 | 1.99 | 2.65 | 2.09 | 1.19 | 2.65 | 1.89 | 1.69 | 2.55 | 2.05 | 2.83 | 2.63 | 2.63 | 2.63 | 2.63 | |||||
B1B95 | 9.09 | 2.19 | 3.19 | 1.79 | 1.79 | 1.29 | 1.39 | 1.39 | 1.49 | 1.15 | 1.29 | 1.09 | 1.19 | 1.09 | 0.43 | 0.13 | 0.23 | 0.13 | 0.23 | ||||||
B3LYP | 8.79 | 2.59 | 1.69 | 2.09 | 1.29 | 1.29 | 0.89 | 0.99 | 0.99 | 0.99 | 0.69 | 0.89 | 0.79 | 0.24 | 0.79 | 0.79 | 0.24 | 0.43 | 0.57 | 0.73 | 0.57 | 0.63 | |||
B3LYPultrafine | 2.95 | 1.29 | 1.45 | 1.05 | 1.05 | 0.85 | 1.05 | 0.95 | 0.95 | 0.89 | 0.43 | 0.63 | 0.63 | 0.63 | 0.63 | ||||||||||
B3PW91 | 8.49 | 2.49 | 1.59 | 2.09 | 1.39 | 1.39 | 0.89 | 0.99 | 0.99 | 1.09 | 0.85 | 0.89 | 0.79 | 0.95 | 0.95 | 0.33 | 0.53 | 0.53 | 0.53 | 0.43 | |||||
mPW1PW91 | 8.89 | 3.29 | 1.89 | 2.79 | 1.49 | 1.49 | 1.09 | 1.19 | 1.19 | 1.19 | 0.95 | 1.09 | 0.89 | 1.05 | 1.05 | 0.13 | 0.23 | 0.23 | 0.23 | 0.13 | |||||
M06-2X | 12.65 | 5.95 | 2.56 | 5.25 | 2.09 | 2.35 | 2.05 | 2.25 | 2.25 | 2.05 | 1.33 | 1.95 | 2.15 | 1.65 | 1.95 | 1.65 | 1.53 | 1.03 | 1.03 | 1.03 | 1.13 | ||||
PBEPBE | 4.49 | 3.99 | 1.79 | 16.86 | 1.09 | 1.09 | 1.39 | 1.49 | 1.49 | 0.89 | 1.95 | 1.29 | 1.29 | 1.75 | 1.55 | 2.13 | 2.03 | 1.93 | 1.93 | 1.93 | |||||
PBEPBEultrafine | 4.35 | 1.35 | 1.35 | 1.75 | 1.85 | 1.95 | 1.75 | 1.55 | 1.85 | 1.55 | 2.13 | 1.93 | 1.93 | 1.93 | 1.93 | ||||||||||
PBE1PBE | 10.95 | 2.15 | 3.35 | 1.59 | 1.75 | 1.25 | 1.35 | 1.35 | 1.45 | 1.05 | 1.25 | 1.05 | 1.05 | 1.15 | 0.13 | 0.13 | 0.13 | 0.13 | 0.03 | ||||||
HSEh1PBE | 10.85 | 3.19 | 2.05 | 3.15 | 1.49 | 1.65 | 1.09 | 1.25 | 1.25 | 1.35 | 0.95 | 1.25 | 0.89 | 1.05 | 1.05 | 0.13 | 0.23 | 0.23 | 0.23 | 0.13 | |||||
TPSSh | 9.45 | 1.65 | 1.65 | 2.12 | 1.39 | 1.55 | 0.99 | 1.15 | 1.15 | 0.99 | 0.95 | 1.15 | 0.89 | 0.95 | 1.05 | 0.53 | 0.63 | 0.53 | 0.63 | ||||||
wB97X-D | 11.55 | 4.45 | 1.69 | 3.95 | 1.39 | 1.75 | 0.99 | 1.35 | 1.09 | 1.35 | 0.89 | 0.99 | 0.89 | 1.05 | 0.89 | 0.23 | 0.13 | 0.03 | 0.03 | 0.03 | |||||
B97D3 | 27.17 | 27.17 | 1.14 | 27.17 | 1.99 | 1.24 | 27.17 | 27.17 | 2.33 | ||||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 7.33 | 4.79 | 2.29 | 5.36 | 1.49 | 1.69 | 0.89 | 0.79 | 1.09 | 1.39 | 0.69 | 0.99 | 0.89 | 0.59 | 1.05 | 0.43 | 0.57 | 0.13 | 0.57 | 0.03 | ||||
MP2=FULL | 7.73 | 10.39 | 2.29 | 5.36 | 1.69 | 1.69 | 0.79 | 1.09 | 1.09 | 1.29 | 0.65 | 0.99 | 0.89 | 0.59 | 1.05 | 0.43 | 0.57 | 0.13 | 0.57 | 0.03 | |||||
ROMP2 | 0.43 | 0.03 | 0.13 | 0.03 | |||||||||||||||||||||
MP3 | 2.29 | 1.79 | 2.15 | 2.25 | 1.85 | 1.63 | 1.23 | 1.33 | 1.23 | ||||||||||||||||
MP3=FULL | 7.45 | 3.45 | 6.35 | 2.09 | 2.45 | 1.69 | 2.25 | 2.25 | 2.15 | 2.15 | 2.15 | 1.75 | 1.85 | 1.53 | 1.63 | 1.13 | 1.33 | 1.23 | |||||||
MP4 | 1.59 | 0.79 | 0.15 | 0.85 | 0.85 | 0.75 | 0.33 | 0.23 | 0.23 | 0.33 | 0.23 | ||||||||||||||
MP4=FULL | 1.75 | 0.65 | 0.85 | 0.85 | 0.65 | 0.23 | 0.23 | 0.33 | 0.33 | 0.23 | |||||||||||||||
B2PLYP | 11.35 | 4.25 | 1.95 | 9.22 | 1.49 | 1.65 | 0.95 | 0.95 | 0.95 | 1.25 | 0.75 | 0.95 | 0.89 | 0.75 | 0.95 | 0.13 | 0.53 | 0.53 | 0.43 | 0.53 | |||||
B2PLYP=FULL | 11.35 | 4.25 | 1.95 | 9.22 | 1.55 | 1.55 | 0.95 | 0.95 | 0.95 | 1.25 | 0.75 | 0.95 | 0.95 | 0.85 | 0.95 | 0.23 | 0.53 | 0.53 | 0.43 | 0.53 | |||||
B2PLYP=FULLultrafine | 11.25 | 4.25 | 2.05 | 9.22 | 0.73 | 1.55 | 0.95 | 0.95 | 0.95 | 1.25 | 0.75 | 0.13 | 0.33 | 0.85 | 0.23 | 0.53 | 0.43 | 0.43 | 0.53 | ||||||
Configuration interaction | CID | 5.09 | 2.69 | 4.29 | 2.09 | 1.89 | 1.23 | 0.93 | 1.03 | 0.93 | |||||||||||||||
CISD | 4.79 | 2.59 | 4.09 | 1.99 | 1.79 | 1.13 | 0.93 | 1.03 | 0.93 | ||||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 5.13 | 2.49 | 2.53 | 1.89 | 1.89 | 1.29 | 1.59 | 1.65 | 1.85 | 1.45 | 1.39 | 1.35 | 1.25 | 1.55 | 0.93 | 0.63 | 0.63 | 0.63 | ||||||
QCISD(T) | 2.15 | 1.55 | 1.25 | 1.45 | 1.25 | 0.95 | 0.53 | 0.73 | 0.33 | 0.43 | 0.43 | ||||||||||||||
QCISD(T)=FULL | 2.05 | 1.25 | 1.45 | 1.25 | 0.95 | 0.63 | 0.73 | 0.33 | 0.43 | 0.43 | |||||||||||||||
Coupled Cluster | CCD | 5.69 | 2.89 | 4.49 | 2.09 | 2.09 | 1.59 | 1.89 | 2.05 | 2.05 | 1.85 | 1.79 | 1.65 | 1.55 | 1.75 | 1.43 | 0.93 | 1.13 | 1.03 | ||||||
CCSD | 2.25 | 1.95 | 1.65 | 1.75 | 1.55 | 1.45 | 1.03 | 1.13 | 0.73 | 0.93 | 0.83 | 0.83 | |||||||||||||
CCSD=FULL | 2.25 | 1.95 | 1.65 | 1.75 | 1.45 | 1.35 | 1.03 | 1.13 | 0.73 | 0.93 | 0.73 | 0.83 | |||||||||||||
CCSD(T) | 2.15 | 2.15 | 1.65 | 1.35 | 1.55 | 1.35 | 1.05 | 0.73 | 0.93 | 0.53 | 0.53 | 0.53 | |||||||||||||
CCSD(T)=FULL | 2.15 | 1.35 | 1.55 | 1.25 | 1.05 | 0.73 | 0.93 | 0.43 | 0.63 | 0.53 | |||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | 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 | 3.59 | 1.79 | 3.27 | 1.59 | 3.97 | 3.19 | 2.69 | ||
density functional | B3LYP | 1.59 | 0.79 | 1.36 | 0.79 | 1.89 | 0.89 | 1.19 | ||
PBEPBE | 1.89 | |||||||||
wB97X-D | 3.25 | 1.05 | 3.05 | 1.05 | 3.75 | 2.75 | ||||
Moller Plesset perturbation | MP2 | 0.79 | 0.59 | 1.16 |