IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aSSCl
Species with coordinate aSSClSpecies | Name |
ClSSCl | Disulfur dichloride |
ClS2 | Sulfur chloride |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6.52 | 6.82 | 2.83 | 4.93 | 2.53 | 2.53 | 2.83 | 2.62 | 2.23 | 2.03 | 2.83 | 3.13 | 2.43 | 3.13 | 2.32 | 2.02 | 2.43 | |
ROHF | 7.81 | 2.91 | 2.91 | 3.01 | 3.21 | 3.51 | 2.81 | ||||||||||||
density functional | LSDA | 1.73 | 0.13 | 2.33 | 1.73 | 2.83 | 2.83 | 2.83 | 2.23 | 2.23 | 1.73 | 1.73 | 1.43 | 1.33 | |||||
BLYP | 2.02 | 0.63 | 2.93 | 2.03 | 3.03 | 3.23 | 3.23 | 2.83 | 3.12 | 2.33 | 2.43 | 2.52 | |||||||
B1B95 | 3.63 | 0.73 | 0.83 | 0.93 | 1.13 | 1.13 | 0.83 | 0.83 | 0.63 | 0.33 | 0.23 | 0.33 | |||||||
B3LYP | 3.92 | 2.53 | 1.03 | 0.63 | 1.33 | 1.33 | 1.33 | 1.03 | 1.03 | 0.93 | 46.33 | 0.83 | 0.43 | 0.82 | 1.22 | ||||
B3LYPultrafine | 1.32 | 1.33 | 0.83 | 0.33 | |||||||||||||||
B3PW91 | 2.92 | 0.93 | 0.63 | 1.43 | 1.33 | 1.33 | 1.03 | 0.91 | 0.53 | 0.73 | 0.33 | ||||||||
mPW1PW91 | 3.33 | 0.42 | 1.22 | 1.03 | 1.03 | 0.93 | 0.73 | 0.72 | 0.62 | 0.23 | 0.43 | 0.22 | |||||||
M06-2X | 1.33 | 1.03 | |||||||||||||||||
PBEPBE | 0.02 | 2.92 | 2.42 | 2.12 | 2.22 | ||||||||||||||
PBEPBEultrafine | 3.03 | ||||||||||||||||||
PBE1PBE | 1.03 | ||||||||||||||||||
HSEh1PBE | 2.93 | 1.02 | 1.02 | 0.42 | |||||||||||||||
TPSSh | 1.93 | 1.83 | 1.23 | 1.03 | |||||||||||||||
wB97X-D | 0.23 | 0.33 | 0.33 | 0.23 | 0.23 | 0.33 | 0.43 | 0.43 | |||||||||||
B97D3 | 1.23 | 2.43 | 2.33 | 2.13 | 1.73 | 2.03 | 1.53 | 1.83 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 5.32 | 0.83 | 3.03 | 0.13 | 0.63 | 0.73 | 0.23 | 0.73 | 0.41 | 0.93 | 1.33 | 0.93 | 1.33 | 0.73 | ||||
MP2=FULL | 5.43 | 0.92 | 3.12 | 0.73 | 0.73 | 0.73 | 0.73 | 1.33 | 1.22 | 1.53 | 0.73 | ||||||||
MP3 | 1.72 | 0.83 | |||||||||||||||||
MP3=FULL | 0.83 | 0.93 | |||||||||||||||||
MP4 | 5.02 | 0.73 | 0.11 | ||||||||||||||||
B2PLYP | 0.83 | 0.43 | |||||||||||||||||
Configuration interaction | CID | 1.83 | |||||||||||||||||
CISD | 45.33 | ||||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 5.32 | 1.72 | 3.12 | 45.43 | 1.52 | 1.33 | 1.43 | 1.43 | 1.31 | 1.72 | ||||||||
QCISD(T) | 0.73 | ||||||||||||||||||
Coupled Cluster | CCD | 6.22 | 2.22 | 3.92 | 1.63 | 1.92 | 2.02 | 2.02 | |||||||||||
CCSD | 1.43 | ||||||||||||||||||
CCSD(T) | 0.83 | 0.01 | 1.22 | ||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | 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 | 4.43 | 2.83 | 4.53 | 2.83 | 5.02 | 5.72 | 2.03 | ||
density functional | B1B95 | 0.63 | 0.93 | |||||||
B3LYP | 0.43 | 1.13 | 0.33 | 1.03 | 1.62 | 1.53 | 1.13 | |||
PBEPBE | 1.83 | |||||||||
Moller Plesset perturbation | MP2 | 2.83 | 0.93 | 2.83 | 1.13 | 3.83 | 4.33 | 0.53 |