IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for rMgF
Species with coordinate rMgFSpecies | Name |
---|---|
MgF | Magnesium monofluoride |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
semi-empirical | PM3 | 1 0.004 |
---|---|---|
PM6 | 1 0.084 | |
composite | G2 | 1 0.014 |
G3 | 1 0.014 | |
G3B3 | 1 0.002 | |
G4 | 1 0.001 | |
CBS-Q | 1 0.001 |
rms differences (calculated - experiment) in Å
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.068 | 1 0.021 | 1 0.038 | 1 0.018 | 2 0.014 | 1 0.014 | 1 0.010 | 1 0.013 | 1 0.013 | 1 0.013 | 1 0.006 | 1 0.021 | 1 0.005 | 1 0.002 | 1 0.008 | 1 0.002 | 1 0.007 | 1 0.002 | |
ROHF | 1 0.021 | 1 0.038 | 1 0.014 | 1 0.014 | 1 0.010 | 1 0.013 | 1 0.013 | |||||||||||||
density functional | LSDA | 1 0.056 | 1 0.006 | 1 0.035 | 1 0.028 | 1 0.009 | 1 0.009 | 1 0.024 | 1 0.020 | 1 0.020 | 1 0.009 | 1 0.009 | 1 0.007 | 1 0.014 | ||||||
BLYP | 1 0.032 | 1 0.020 | 1 0.013 | 1 0.055 | 2 0.014 | 1 0.018 | 1 0.056 | 1 0.048 | 1 0.048 | 1 0.019 | 1 0.047 | |||||||||
B1B95 | 1 0.048 | 1 0.028 | 1 0.035 | 1 0.002 | 1 0.001 | 1 0.032 | 1 0.029 | 1 0.029 | 1 0.002 | 1 0.017 | 1 0.015 | |||||||||
B3LYP | 1 0.045 | 1 0.001 | 1 0.026 | 1 0.037 | 1 0.002 | 1 0.002 | 1 0.037 | 1 0.032 | 1 0.003 | 1 0.020 | 1 0.044 | 1 0.019 | 1 0.016 | 1 0.024 | 1 0.018 | |||||
B3LYPultrafine | 1 0.002 | 1 0.011 | ||||||||||||||||||
B3PW91 | 1 0.002 | 1 0.023 | 1 0.038 | 1 0.002 | 1 0.002 | 1 0.034 | 1 0.032 | 1 0.004 | 1 0.026 | |||||||||||
mPW1PW91 | 1 0.003 | 1 0.033 | 1 0.001 | 1 0.001 | 1 0.030 | 1 0.028 | 1 0.028 | 1 0.000 | 1 0.022 | |||||||||||
M06-2X | 1 0.033 | 1 0.006 | 1 0.007 | |||||||||||||||||
PBEPBE | 1 0.018 | 1 0.015 | 1 0.015 | 1 0.051 | 1 0.045 | 1 0.045 | 1 0.016 | 2 0.033 | 1 0.033 | 1 0.033 | ||||||||||
PBEPBEultrafine | 1 0.015 | |||||||||||||||||||
PBE1PBE | 1 0.001 | |||||||||||||||||||
HSEh1PBE | 1 0.002 | 1 0.001 | 1 0.031 | 1 0.015 | ||||||||||||||||
TPSSh | 1 0.001 | 1 0.020 | 1 0.001 | 1 0.011 | ||||||||||||||||
wB97X-D | 1 0.020 | 1 0.003 | 1 0.017 | 1 0.018 | 1 0.022 | 1 0.017 | 1 0.008 | 1 0.009 | ||||||||||||
B97D3 | 1 0.015 | 1 0.014 | 1 0.031 | 1 0.033 | 1 0.021 | 1 0.074 | 1 0.023 | 1 0.049 | 1 0.047 | |||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 1 0.004 | 1 0.025 | 1 0.040 | 2 0.006 | 1 0.008 | 1 0.046 | 2 0.027 | 1 0.032 | 1 0.013 | 1 0.049 | 1 0.025 | 1 0.021 | 1 0.039 | 1 0.032 | 1 0.025 | ||||
MP2=FULL | 1 0.003 | 1 0.006 | 1 0.006 | 1 0.043 | 1 0.032 | 1 0.011 | 1 0.035 | |||||||||||||
MP3 | 1 0.001 | 1 0.003 | ||||||||||||||||||
MP3=FULL | 1 0.004 | 1 0.016 | ||||||||||||||||||
MP4 | 1 0.011 | 1 0.034 | 1 0.023 | |||||||||||||||||
B2PLYP | 1 0.002 | 1 0.009 | ||||||||||||||||||
B2PLYP=FULLultrafine | 1 0.001 | 1 0.019 | 1 0.017 | 1 0.020 | ||||||||||||||||
Configuration interaction | CID | 1 0.001 | 1 0.024 | |||||||||||||||||
CISD | 1 0.002 | |||||||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 1 0.002 | 1 0.007 | 1 0.042 | 1 0.030 | 1 0.030 | 1 0.024 | 1 0.017 | ||||||||||||
QCISD(T) | 1 0.007 | 1 0.032 | ||||||||||||||||||
Coupled Cluster | CCD | 1 0.003 | 1 0.026 | 1 0.019 | ||||||||||||||||
CCSD | 1 0.004 | 1 0.029 | ||||||||||||||||||
CCSD(T) | 1 0.007 | 1 0.007 | 1 0.031 | 1 0.021 | ||||||||||||||||
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-pVTZ |
rms differences (calculated - experiment) in Å
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.089 | 1 0.041 | 1 0.033 | 1 0.002 | 1 0.019 | 1 0.038 | 1 0.008 | ||
density functional | B1B95 | 1 0.090 | 1 0.045 | |||||||
B3LYP | 1 0.093 | 1 0.050 | 1 0.058 | 1 0.021 | 1 0.026 | 1 0.056 | 1 0.009 | |||
PBEPBE | 1 0.017 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.109 | 1 0.068 | 1 0.064 | 1 0.028 | 1 0.038 | 1 0.065 | 1 0.012 |