IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for rMgO
Species with coordinate rMgOSpecies | Name |
---|---|
MgO | magnesium oxide |
MgOH | magnesium hydroxide |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
semi-empirical | AM1 | 1 0.576 |
---|---|---|
PM3 | 3 0.033 | |
PM6 | 2 0.087 | |
composite | G2 | 3 0.006 |
G3 | 3 0.006 | |
G3B3 | 2 0.037 | |
G3MP2 | 1 0.002 | |
G4 | 2 0.009 | |
CBS-Q | 3 0.002 |
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3 0.026 | 3 0.036 | 3 0.036 | 3 0.034 | 5 0.020 | 3 0.007 | 2 0.011 | 3 0.001 | 3 0.002 | 3 0.017 | 3 0.019 | 2 0.023 | 3 0.001 | 2 0.007 | 3 0.018 | 3 0.013 | 3 0.017 | 1 0.006 | 1 0.033 | 2 0.016 | |
ROHF | 2 0.040 | 2 0.042 | 2 0.001 | 2 0.005 | 2 0.015 | 2 0.002 | ||||||||||||||||
density functional | LSDA | 2 0.077 | 3 0.029 | 3 0.039 | 2 0.012 | 2 0.031 | 3 0.031 | 3 0.035 | 2 0.021 | 3 0.027 | 3 0.019 | 3 0.027 | 3 0.022 | 3 0.024 | ||||||||
BLYP | 3 0.071 | 3 0.013 | 3 0.013 | 3 0.026 | 5 0.050 | 3 0.061 | 3 0.073 | 3 0.061 | 3 0.065 | 3 0.045 | 3 0.060 | |||||||||||
B1B95 | 3 0.063 | 3 0.031 | 3 0.013 | 3 0.031 | 3 0.030 | 3 0.035 | 3 0.020 | 3 0.020 | 3 0.017 | 3 0.021 | 3 0.018 | 1 0.001 | 1 0.005 | 1 0.018 | ||||||||
B3LYP | 3 0.063 | 3 0.021 | 3 0.029 | 3 0.015 | 3 0.043 | 3 0.039 | 3 0.046 | 3 0.033 | 1 0.044 | 3 0.017 | 3 0.008 | 2 0.030 | 3 0.033 | 2 0.019 | 3 0.025 | 3 0.009 | 1 0.002 | 1 0.014 | ||||
B3LYPultrafine | 3 0.043 | 2 0.009 | ||||||||||||||||||||
B3PW91 | 1 0.042 | 1 0.001 | 3 0.028 | 3 0.014 | 3 0.038 | 3 0.034 | 3 0.040 | 3 0.027 | 1 0.036 | 1 0.015 | 3 0.032 | |||||||||||
mPW1PW91 | 1 0.038 | 3 0.023 | 1 0.035 | 3 0.013 | 3 0.035 | 3 0.031 | 3 0.036 | 3 0.022 | 3 0.024 | 3 0.019 | 3 0.029 | |||||||||||
M06-2X | 2 0.033 | 2 0.036 | 2 0.025 | |||||||||||||||||||
PBEPBE | 1 0.058 | 3 0.014 | 3 0.060 | 3 0.057 | 3 0.067 | 3 0.056 | 3 0.061 | 3 0.044 | 4 0.036 | 3 0.057 | 3 0.050 | |||||||||||
PBEPBEultrafine | 3 0.060 | |||||||||||||||||||||
PBE1PBE | 2 0.032 | |||||||||||||||||||||
HSEh1PBE | 1 0.001 | 2 0.032 | 2 0.032 | 2 0.022 | ||||||||||||||||||
TPSSh | 2 0.007 | 2 0.019 | 2 0.008 | 2 0.007 | ||||||||||||||||||
wB97X-D | 2 0.025 | 2 0.012 | 2 0.014 | 2 0.008 | 2 0.008 | 2 0.014 | 2 0.013 | 2 0.013 | ||||||||||||||
B97D3 | 2 0.011 | 2 0.023 | 2 0.025 | 2 0.026 | 2 0.013 | 2 0.070 | 2 0.022 | 2 0.046 | 2 0.067 | |||||||||||||
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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1 0.019 | 3 0.040 | 3 0.031 | 3 0.014 | 5 0.029 | 3 0.029 | 5 0.048 | 5 0.016 | 3 0.026 | 3 0.012 | 2 0.021 | 3 0.015 | 2 0.025 | 1 0.009 | 1 0.008 | 3 0.018 | 1 0.006 | 1 0.014 | 1 0.012 | ||
MP2=FULL | 1 0.098 | 3 0.040 | 3 0.033 | 3 0.013 | 3 0.031 | 3 0.013 | 1 0.027 | 1 0.015 | 1 0.013 | 1 0.013 | 2 0.029 | 2 0.012 | 1 0.015 | 1 0.014 | ||||||||
MP3 | 3 0.043 | 2 0.030 | ||||||||||||||||||||
MP3=FULL | 2 0.029 | 2 0.035 | ||||||||||||||||||||
MP4 | 3 0.047 | 3 0.033 | 2 0.037 | |||||||||||||||||||
B2PLYP | 2 0.033 | 1 0.051 | 2 0.006 | |||||||||||||||||||
B2PLYP=FULL | 1 0.023 | 1 0.006 | 1 0.024 | |||||||||||||||||||
B2PLYP=FULLultrafine | 3 0.031 | 2 0.024 | 2 0.022 | 2 0.008 | ||||||||||||||||||
Configuration interaction | CID | 3 0.024 | 3 0.013 | |||||||||||||||||||
CISD | 3 0.028 | 2 0.007 | ||||||||||||||||||||
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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 3 0.084 | 3 0.046 | 3 0.046 | 3 0.036 | 1 0.057 | 2 0.043 | 3 0.026 | ||||||||||||||
QCISD(T) | 3 0.044 | 3 0.034 | ||||||||||||||||||||
Coupled Cluster | CCD | 3 0.032 | 3 0.024 | 2 0.027 | 1 0.021 | 1 0.036 | 1 0.015 | |||||||||||||||
CCSD | 3 0.041 | 3 0.033 | ||||||||||||||||||||
CCSD(T) | 1 0.026 | 3 0.039 | 3 0.033 | 1 0.042 | 3 0.025 | 1 0.026 | 1 0.011 | 3 0.027 | 1 0.017 | 1 0.023 | 1 0.004 | |||||||||||
CCSD(T)=FULL | 1 0.019 | 1 0.026 | 1 0.005 | 1 0.020 | 1 0.006 | |||||||||||||||||
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-pCVDZ | cc-pCVTZ | 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 | 3 0.063 | 3 0.016 | 3 0.037 | 3 0.003 | 3 0.016 | 3 0.037 | 2 0.017 | ||
density functional | B1B95 | 3 0.042 | 2 0.026 | |||||||
B3LYP | 3 0.048 | 3 0.046 | 3 0.023 | 3 0.033 | 3 0.006 | 3 0.019 | 2 0.009 | |||
PBEPBE | 2 0.010 | |||||||||
Moller Plesset perturbation | MP2 | 3 0.045 | 3 0.026 | 3 0.014 | 3 0.014 | 3 0.012 | 3 0.015 | 2 0.009 |