IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aBrCBr
Species with coordinate aBrCBrSpecies | Name |
CH2Br2 | dibromomethane |
CHBr3 | bromoform |
CBr4 | Carbon tetrabromide |
COBr2 | Carbonic dibromide |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.38 | 0.411 | 0.411 | 0.311 | 0.311 | 0.311 | 0.77 | 0.611 | 0.611 | 0.411 | 0.310 | 0.511 | 0.411 | 0.511 | 1.12 | 0.411 | 0.511 | 1.12 | 0.41 | 0.511 |
ROHF | 0.37 | 0.27 | 0.27 | 0.37 | 0.37 | 0.77 | 0.67 | 0.67 | 0.06 | 0.06 | 0.47 | 0.57 | 1.41 | 1.31 | 1.41 | 1.41 | |||||
density functional | LSDA | 0.37 | 1.38 | 1.28 | 0.77 | 0.47 | 0.48 | 0.28 | 0.07 | 0.58 | 0.18 | 0.58 | 0.38 | 0.28 | 0.31 | ||||||
BLYP | 1.38 | 0.811 | 0.911 | 0.611 | 0.411 | 0.411 | 0.511 | 0.611 | 0.611 | 0.211 | 0.67 | 0.77 | 0.611 | 0.511 | 0.410 | 1.51 | 1.21 | 1.51 | |||
B1B95 | 1.211 | 0.57 | 0.911 | 0.511 | 0.311 | 0.311 | 0.611 | 0.411 | 0.411 | 0.211 | 0.37 | 0.47 | 0.311 | 0.311 | 0.211 | 0.45 | 0.51 | 0.81 | |||
B3LYP | 1.111 | 0.611 | 0.711 | 0.511 | 0.311 | 0.211 | 0.611 | 0.511 | 0.511 | 0.211 | 0.47 | 0.511 | 0.411 | 0.411 | 0.92 | 0.311 | 0.411 | 0.92 | 0.91 | 1.21 | |
B3LYPultrafine | 0.67 | 0.28 | 0.27 | 0.17 | 0.67 | 0.27 | 0.47 | 0.57 | 0.57 | 0.410 | 0.91 | 0.511 | 0.91 | 1.21 | |||||||
B3PW91 | 1.38 | 0.611 | 0.811 | 0.411 | 0.311 | 0.211 | 0.611 | 0.511 | 0.511 | 0.211 | 0.47 | 0.57 | 0.411 | 0.311 | 0.210 | 0.64 | 0.71 | 1.11 | |||
mPW1PW91 | 3.011 | 0.511 | 0.811 | 0.411 | 0.311 | 0.211 | 0.611 | 0.511 | 0.511 | 0.211 | 0.47 | 0.57 | 0.311 | 0.311 | 0.211 | 0.72 | 0.61 | 0.91 | |||
M06-2X | 1.07 | 0.37 | 0.811 | 0.37 | 0.310 | 0.07 | 0.07 | 0.47 | 0.37 | 0.310 | 0.27 | 0.37 | 0.37 | 0.210 | 0.31 | 0.34 | 0.31 | 0.61 | |||
PBEPBE | 1.38 | 0.711 | 0.911 | 0.611 | 0.411 | 0.411 | 0.511 | 0.511 | 0.511 | 0.211 | 0.57 | 0.67 | 0.511 | 0.411 | 0.311 | 0.65 | 0.91 | 1.21 | |||
PBEPBEultrafine | 0.77 | 0.310 | 0.27 | 0.27 | 0.67 | 0.27 | 0.57 | 0.67 | 0.67 | 0.57 | 0.91 | 1.21 | 0.91 | 1.21 | |||||||
PBE1PBE | 1.27 | 0.27 | 0.27 | 0.17 | 0.311 | 0.17 | 0.17 | 0.57 | 0.57 | 0.17 | 0.47 | 0.57 | 0.47 | 0.47 | 0.61 | 0.91 | 0.61 | 0.91 | |||
HSEh1PBE | 1.27 | 0.510 | 0.27 | 0.17 | 0.310 | 0.17 | 0.510 | 0.57 | 0.57 | 0.17 | 0.47 | 0.57 | 0.47 | 0.310 | 0.61 | 0.91 | 0.61 | 0.91 | |||
TPSSh | 1.27 | 0.67 | 0.27 | 0.17 | 0.211 | 0.17 | 0.511 | 0.57 | 0.57 | 0.311 | 0.47 | 0.57 | 0.47 | 0.311 | 1.01 | 0.51 | 0.91 | 1.01 | 0.61 | 0.91 | |
wB97X-D | 1.17 | 0.57 | 0.811 | 0.27 | 0.211 | 0.17 | 0.611 | 0.57 | 0.511 | 0.17 | 0.37 | 0.411 | 0.711 | 0.311 | 0.91 | 0.51 | 0.311 | 0.91 | 0.51 | 0.91 | |
B97D3 | 1.27 | 0.811 | 0.07 | 0.17 | 0.311 | 0.27 | 0.411 | 0.67 | 0.711 | 0.27 | 0.511 | 0.511 | 0.67 | 0.511 | 1.41 | 0.91 | 0.411 | 1.41 | 1.01 | 1.41 | |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.08 | 0.511 | 1.111 | 0.411 | 0.311 | 0.311 | 0.611 | 0.311 | 0.411 | 0.411 | 0.27 | 0.311 | 0.311 | 0.111 | 0.31 | 0.111 | 0.35 | 0.31 | 0.31 | 0.41 |
MP2=FULL | 1.08 | 0.511 | 1.111 | 0.411 | 0.411 | 0.311 | 0.611 | 0.311 | 0.411 | 0.711 | 0.27 | 0.47 | 0.311 | 0.111 | 0.41 | 0.22 | 0.55 | 0.51 | 0.41 | 0.61 | |
MP3 | 0.311 | 0.211 | 0.37 | 0.47 | 0.37 | 0.37 | 0.51 | 0.61 | |||||||||||||
MP3=FULL | 0.211 | 0.611 | |||||||||||||||||||
MP4 | 0.511 | 0.411 | 0.48 | 0.51 | 0.47 | 0.06 | 0.28 | 0.21 | 0.31 | 0.41 | 0.41 | ||||||||||
MP4=FULL | 0.57 | 0.17 | 0.47 | 0.51 | 0.37 | 0.27 | 0.21 | 0.41 | 0.71 | ||||||||||||
B2PLYP | 1.07 | 0.57 | 0.27 | 0.17 | 0.210 | 0.17 | 0.07 | 0.57 | 0.57 | 0.210 | 0.37 | 0.47 | 0.47 | 0.311 | 0.61 | 0.44 | 0.61 | 0.81 | |||
B2PLYP=FULL | 1.07 | 0.67 | 0.37 | 0.17 | 0.17 | 0.17 | 0.07 | 0.57 | 0.57 | 0.07 | 0.37 | 0.57 | 0.47 | 0.37 | 0.51 | 0.81 | 0.61 | 0.91 | |||
B2PLYP=FULLultrafine | 1.07 | 0.57 | 0.37 | 0.17 | 0.06 | 0.17 | 0.07 | 0.57 | 0.57 | 0.07 | 0.37 | 0.57 | 0.47 | 0.37 | 0.51 | 0.81 | 0.61 | 0.91 | |||
Configuration interaction | CID | 0.511 | 0.711 | 0.211 | 0.211 | 0.511 | 0.410 | 0.37 | 0.37 | 0.37 | 0.51 | 0.71 | |||||||||
CISD | 0.511 | 0.711 | 0.211 | 0.311 | 0.511 | 0.410 | 0.37 | 0.37 | 0.37 | 0.51 | 0.71 | ||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.411 | 0.911 | 0.311 | 0.211 | 0.311 | 0.611 | 0.411 | 0.411 | 0.411 | 0.27 | 0.47 | 0.38 | 0.311 | 0.62 | 0.45 | 0.41 | 0.51 | |||
QCISD(T) | 0.411 | 0.47 | 0.51 | 0.47 | 0.38 | 0.28 | 0.31 | 0.31 | 0.41 | 0.41 | |||||||||||
QCISD(T)=FULL | 0.17 | 0.17 | 0.51 | 0.37 | 0.27 | 0.51 | 0.21 | 0.41 | 0.51 | 0.41 | 0.71 | ||||||||||
Coupled Cluster | CCD | 0.511 | 0.811 | 0.311 | 0.211 | 0.211 | 0.611 | 0.411 | 0.511 | 0.311 | 0.37 | 0.47 | 0.38 | 0.38 | 0.62 | 0.62 | 0.51 | 0.61 | |||
CCSD | 0.211 | 0.07 | 0.17 | 0.47 | 0.47 | 0.310 | 0.71 | 0.47 | 0.38 | 0.311 | 0.51 | 0.31 | 0.24 | 0.51 | 0.51 | 0.61 | |||||
CCSD=FULL | 0.310 | 0.510 | 0.61 | 0.47 | 0.37 | 0.210 | 0.61 | 0.31 | 0.34 | 0.71 | 0.51 | 0.81 | |||||||||
CCSD(T) | 0.411 | 0.07 | 0.17 | 0.47 | 0.47 | 0.17 | 0.51 | 0.47 | 0.38 | 0.28 | 0.41 | 0.52 | 0.41 | 0.41 | 0.41 | ||||||
CCSD(T)=FULL | 0.28 | 0.51 | 0.06 | 0.38 | 0.28 | 0.51 | 0.42 | 0.41 | |||||||||||||
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 | 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 | 0.811 | 0.811 | 0.611 | 0.511 | 0.27 | 0.511 | |||
ROHF | 0.06 | 0.06 | ||||||||
density functional | LSDA | 0.37 | ||||||||
BLYP | 0.57 | 0.67 | ||||||||
B1B95 | 0.410 | 0.37 | 0.37 | |||||||
B3LYP | 0.511 | 0.511 | 0.411 | 0.411 | 0.47 | 0.511 | ||||
B3LYPultrafine | 0.47 | 0.57 | ||||||||
B3PW91 | 0.47 | 0.47 | ||||||||
mPW1PW91 | 0.37 | 0.47 | ||||||||
M06-2X | 0.27 | 0.37 | ||||||||
PBEPBE | 0.47 | 0.411 | ||||||||
PBEPBEultrafine | 0.47 | 0.57 | ||||||||
PBE1PBE | 0.37 | 0.47 | ||||||||
HSEh1PBE | 0.37 | 0.47 | ||||||||
TPSSh | 0.37 | 0.47 | ||||||||
wB97X-D | 0.47 | 0.47 | 0.37 | 0.37 | 0.37 | 0.37 | ||||
B97D3 | 0.57 | 0.57 | ||||||||
Moller Plesset perturbation | MP2 | 0.511 | 0.511 | 0.411 | 0.311 | 0.17 | 0.211 | |||
MP2=FULL | 0.17 | 0.27 | ||||||||
MP3 | 0.27 | 0.27 | ||||||||
MP4 | 0.27 | 0.27 | ||||||||
MP4=FULL | 0.27 | 0.27 | ||||||||
B2PLYP | 0.37 | 0.37 | ||||||||
B2PLYP=FULL | 0.37 | 0.37 | ||||||||
B2PLYP=FULLultrafine | 0.37 | 0.37 | ||||||||
Configuration interaction | CID | 0.27 | 0.37 | |||||||
CISD | 0.27 | 0.37 | ||||||||
Quadratic configuration interaction | QCISD | 0.27 | 0.27 | |||||||
QCISD(T) | 0.27 | 0.27 | ||||||||
QCISD(T)=FULL | 0.27 | 0.27 | ||||||||
Coupled Cluster | CCD | 0.27 | 0.27 | |||||||
CCSD | 0.27 | 0.27 | ||||||||
CCSD=FULL | 0.27 | 0.27 | ||||||||
CCSD(T) | 0.27 | 0.27 | ||||||||
CCSD(T)=FULL | 0.27 | 0.27 |