Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
CH3SH | Methanethiol |
CH3CH2SH | ethanethiol |
CH3CHSHCH3 | 2-Propanethiol |
C3H7SH | 1-Propanethiol |
CH2SHCH2SH | 1,2-Ethanedithiol |
H2S | Hydrogen sulfide |
H2S2 | Disulfane |
HS | Mercapto radical |
NH2SH | Thiohydroxylamine |
HOSH | hydrogen thioperoxide |
semi-empirical | AM1 | 10 0.025 |
---|---|---|
PM3 | 9 0.040 | |
PM6 | 12 0.142 | |
composite | G2 | 11 0.019 |
G3 | 11 0.029 | |
G3B3 | 13 0.029 | |
G3MP2 | 6 0.009 | |
G4 | 13 0.019 | |
CBS-Q | 11 0.029 |
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 | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 13 0.020 | 13 0.022 | 13 0.024 | 13 0.023 | 13 0.064 | 13 0.024 | 9 0.014 | 13 0.022 | 13 0.022 | 13 0.024 | 13 0.024 | 13 0.131 | 13 0.019 | 13 0.022 | 10 0.012 | 13 0.018 | 13 0.022 | 10 0.013 | 4 0.005 | 6 0.009 | 1 0.009 | 4 0.012 | 4 0.005 | 6 0.011 | 2 0.011 | 2 0.011 | 1 0.008 | 6 0.008 | 13 0.022 |
ROHF | 4 0.023 | 4 0.019 | 4 0.025 | 4 0.019 | 4 0.016 | 4 0.018 | 4 0.015 | 4 0.013 | 3 0.016 | 4 0.011 | 4 0.013 | 4 0.013 | 4 0.014 | 4 0.010 | 4 0.013 | 4 0.015 | 1 0.003 | 1 0.018 | 1 0.018 | 1 0.002 | 1 0.018 | 1 0.012 | 1 0.017 | 1 0.007 | ||||||
density functional | LSDA | 7 0.033 | 9 0.045 | 8 0.027 | 7 0.052 | 8 0.027 | 9 0.027 | 9 0.027 | 8 0.028 | 9 0.027 | 9 0.025 | 2 0.011 | 7 0.024 | 9 0.033 | 9 0.025 | 1 0.013 | 8 0.032 | 7 0.019 | 1 0.013 | 4 0.028 | 5 0.021 | 1 0.015 | 4 0.018 | 3 0.032 | 6 0.021 | 2 0.015 | 2 0.017 | 1 0.029 | 1 0.019 | |
BLYP | 13 0.043 | 13 0.052 | 13 0.030 | 13 0.057 | 13 0.034 | 13 0.027 | 13 0.027 | 13 0.030 | 13 0.026 | 13 0.025 | 8 0.019 | 10 0.027 | 13 0.035 | 13 0.024 | 13 0.033 | 10 0.021 | 4 0.030 | 5 0.021 | 1 0.016 | 4 0.018 | 3 0.035 | 6 0.022 | 2 0.016 | 2 0.017 | 6 0.036 | 6 0.024 | ||||
B1B95 | 13 0.025 | 6 0.022 | 13 0.019 | 13 0.037 | 13 0.019 | 13 0.018 | 13 0.018 | 13 0.018 | 13 0.018 | 13 0.018 | 7 0.007 | 10 0.011 | 13 0.021 | 13 0.018 | 2 0.005 | 12 0.021 | 10 0.008 | 2 0.005 | 4 0.013 | 5 0.008 | 1 0.001 | 4 0.004 | 4 0.016 | 6 0.008 | 2 0.001 | 2 0.001 | 3 0.016 | 5 0.010 | ||
B3LYP | 13 0.030 | 13 0.039 | 13 0.021 | 13 0.044 | 13 0.021 | 13 0.020 | 13 0.020 | 13 0.021 | 10 0.015 | 13 0.019 | 13 0.018 | 13 0.131 | 13 0.026 | 13 0.018 | 10 0.010 | 13 0.024 | 13 0.018 | 10 0.010 | 4 0.019 | 5 0.012 | 1 0.006 | 4 0.008 | 4 0.023 | 6 0.012 | 2 0.005 | 2 0.006 | 1 0.023 | 6 0.024 | 6 0.014 | |
B3LYPultrafine | 10 0.041 | 13 0.021 | 10 0.015 | 10 0.014 | 10 0.018 | 8 0.013 | 8 0.010 | 10 0.016 | 10 0.025 | 11 0.020 | 10 0.022 | 13 0.018 | 3 0.020 | 5 0.011 | 1 0.006 | 4 0.008 | 3 0.024 | 6 0.012 | 2 0.005 | 2 0.006 | 6 0.024 | 6 0.014 | ||||||||
B3PW91 | 10 0.028 | 13 0.038 | 13 0.021 | 13 0.041 | 13 0.020 | 13 0.019 | 13 0.019 | 13 0.021 | 10 0.014 | 13 0.018 | 8 0.010 | 10 0.015 | 13 0.024 | 13 0.018 | 13 0.023 | 10 0.011 | 4 0.017 | 5 0.011 | 1 0.005 | 4 0.008 | 3 0.022 | 6 0.011 | 2 0.005 | 2 0.006 | 6 0.023 | 6 0.013 | ||||
mPW1PW91 | 10 0.025 | 13 0.035 | 10 0.014 | 13 0.038 | 13 0.019 | 12 0.019 | 13 0.018 | 13 0.019 | 13 0.018 | 13 0.018 | 8 0.008 | 10 0.013 | 13 0.022 | 13 0.018 | 13 0.022 | 10 0.009 | 4 0.014 | 5 0.010 | 1 0.003 | 4 0.006 | 3 0.019 | 6 0.010 | 2 0.003 | 2 0.004 | 6 0.021 | 6 0.012 | ||||
M06-2X | 8 0.017 | 10 0.032 | 13 0.019 | 10 0.037 | 13 0.130 | 10 0.010 | 10 0.010 | 10 0.011 | 10 0.009 | 10 0.008 | 11 0.020 | 10 0.011 | 10 0.018 | 10 0.008 | 10 0.016 | 10 0.008 | 3 0.013 | 5 0.008 | 1 0.000 | 4 0.005 | 3 0.017 | 6 0.007 | 2 0.001 | 2 0.001 | 6 0.018 | 6 0.009 | ||||
PBEPBE | 10 0.041 | 13 0.050 | 10 0.028 | 10 0.057 | 13 0.027 | 13 0.025 | 13 0.025 | 13 0.029 | 13 0.026 | 13 0.024 | 13 0.021 | 10 0.026 | 12 0.033 | 13 0.023 | 2 0.012 | 10 0.032 | 13 0.023 | 2 0.011 | 4 0.028 | 5 0.021 | 1 0.016 | 4 0.018 | 4 0.032 | 6 0.022 | 2 0.016 | 2 0.017 | 1 0.032 | 6 0.034 | 6 0.024 | |
PBEPBEultrafine | 10 0.053 | 13 0.027 | 10 0.024 | 10 0.024 | 10 0.029 | 8 0.022 | 8 0.019 | 10 0.026 | 10 0.034 | 10 0.022 | 10 0.032 | 10 0.021 | 3 0.028 | 5 0.021 | 1 0.016 | 4 0.018 | 3 0.032 | 6 0.022 | 2 0.015 | 2 0.017 | 6 0.034 | 6 0.024 | ||||||||
PBE1PBE | 10 0.024 | 6 0.017 | 10 0.015 | 10 0.041 | 13 0.019 | 10 0.013 | 10 0.011 | 10 0.016 | 10 0.013 | 10 0.010 | 8 0.009 | 10 0.014 | 10 0.021 | 10 0.011 | 10 0.020 | 10 0.011 | 3 0.016 | 5 0.011 | 1 0.005 | 4 0.007 | 3 0.020 | 6 0.011 | 2 0.004 | 2 0.006 | 6 0.022 | 6 0.013 | ||||
HSEh1PBE | 10 0.025 | 13 0.135 | 10 0.015 | 10 0.041 | 13 0.130 | 10 0.012 | 13 0.130 | 10 0.016 | 10 0.013 | 10 0.010 | 8 0.009 | 10 0.015 | 10 0.021 | 13 0.130 | 10 0.020 | 9 0.008 | 4 0.016 | 5 0.011 | 1 0.005 | 4 0.007 | 3 0.021 | 6 0.011 | 2 0.004 | 2 0.006 | 6 0.022 | 6 0.013 | ||||
TPSSh | 9 0.029 | 10 0.039 | 10 0.017 | 10 0.041 | 13 0.019 | 10 0.012 | 13 0.019 | 10 0.017 | 9 0.014 | 13 0.018 | 8 0.010 | 10 0.015 | 10 0.023 | 13 0.019 | 9 0.010 | 10 0.021 | 10 0.011 | 9 0.010 | 3 0.018 | 5 0.011 | 1 0.005 | 4 0.007 | 3 0.022 | 6 0.011 | 2 0.005 | 2 0.006 | 6 0.024 | 6 0.013 | ||
wB97X-D | 9 0.024 | 9 0.034 | 13 0.019 | 9 0.037 | 13 0.019 | 9 0.010 | 13 0.018 | 9 0.013 | 13 0.018 | 9 0.009 | 8 0.007 | 13 0.019 | 13 0.021 | 13 0.018 | 9 0.007 | 9 0.018 | 13 0.018 | 9 0.007 | 3 0.015 | 4 0.009 | 1 0.002 | 2 0.006 | 3 0.019 | 5 0.009 | 2 0.002 | 2 0.002 | 6 0.020 | 6 0.010 | ||
B97D3 | 9 0.041 | 13 0.042 | 9 0.023 | 9 0.050 | 13 0.023 | 9 0.018 | 13 0.021 | 9 0.022 | 13 0.021 | 9 0.015 | 13 0.019 | 13 0.022 | 9 0.028 | 13 0.020 | 9 0.013 | 9 0.026 | 13 0.019 | 8 0.013 | 2 0.024 | 3 0.017 | 1 0.009 | 1 0.016 | 2 0.028 | 4 0.017 | 1 0.009 | 2 0.010 | 6 0.028 | 11 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 10 0.017 | 13 0.036 | 13 0.019 | 13 0.040 | 13 0.019 | 13 0.021 | 13 0.062 | 13 0.018 | 13 0.019 | 11 0.007 | 8 0.008 | 13 0.130 | 13 0.019 | 13 0.019 | 10 0.007 | 13 0.020 | 10 0.007 | 10 0.007 | 4 0.008 | 7 0.008 | 1 0.003 | 4 0.005 | 4 0.012 | 6 0.007 | 2 0.005 | 2 0.003 | 1 0.022 | 6 0.018 | 6 0.008 |
MP2=FULL | 10 0.019 | 13 0.036 | 10 0.009 | 10 0.042 | 13 0.019 | 13 0.022 | 13 0.022 | 13 0.018 | 10 0.008 | 10 0.008 | 8 0.009 | 10 0.008 | 13 0.019 | 10 0.008 | 10 0.008 | 10 0.014 | 10 0.008 | 10 0.008 | 4 0.006 | 7 0.010 | 1 0.006 | 4 0.009 | 4 0.011 | 6 0.007 | 2 0.007 | 2 0.005 | 1 0.023 | 6 0.016 | 6 0.007 | |
ROMP2 | 3 0.017 | 3 0.012 | 3 0.040 | 3 0.013 | 3 0.015 | 3 0.015 | 3 0.011 | 3 0.012 | 3 0.010 | 2 0.013 | 3 0.008 | 3 0.011 | 3 0.009 | 3 0.010 | 1 0.005 | 1 0.005 | 1 0.005 | 1 0.009 | 1 0.005 | 1 0.006 | ||||||||||
MP3 | 13 0.019 | 13 0.021 | 5 0.009 | 10 0.008 | 10 0.016 | 10 0.007 | 4 0.010 | 5 0.007 | 1 0.001 | 4 0.004 | 3 0.015 | 6 0.006 | 2 0.002 | 2 0.003 | 3 0.021 | 2 0.002 | ||||||||||||||
MP3=FULL | 8 0.041 | 8 0.010 | 8 0.046 | 13 0.019 | 8 0.011 | 12 0.022 | 8 0.013 | 8 0.009 | 8 0.008 | 5 0.009 | 10 0.008 | 10 0.014 | 10 0.007 | 8 0.016 | 8 0.008 | 3 0.009 | 5 0.007 | 1 0.003 | 4 0.007 | 3 0.015 | 5 0.007 | 2 0.005 | 2 0.004 | 3 0.020 | 3 0.008 | |||||
MP4 | 10 0.045 | 10 0.014 | 4 0.016 | 10 0.008 | 5 0.009 | 10 0.009 | 10 0.018 | 9 0.008 | 10 0.020 | 9 0.009 | 4 0.012 | 5 0.008 | 1 0.001 | 4 0.005 | 3 0.018 | 6 0.008 | 2 0.001 | 2 0.002 | 3 0.024 | 3 0.012 | ||||||||||
MP4=FULL | 10 0.045 | 10 0.014 | 10 0.008 | 5 0.009 | 10 0.017 | 9 0.007 | 10 0.018 | 9 0.007 | 3 0.011 | 4 0.004 | 1 0.001 | 4 0.004 | 3 0.017 | 5 0.003 | 2 0.002 | 2 0.001 | 3 0.023 | 3 0.010 | ||||||||||||
B2PLYP | 10 0.023 | 10 0.037 | 10 0.012 | 10 0.042 | 13 0.130 | 10 0.009 | 10 0.009 | 10 0.013 | 10 0.009 | 10 0.008 | 8 0.008 | 10 0.011 | 10 0.019 | 13 0.018 | 10 0.018 | 10 0.008 | 4 0.013 | 5 0.008 | 1 0.001 | 4 0.005 | 3 0.018 | 6 0.008 | 2 0.001 | 2 0.002 | 6 0.020 | 6 0.010 | ||||
B2PLYP=FULL | 10 0.023 | 10 0.036 | 10 0.012 | 10 0.042 | 10 0.012 | 10 0.009 | 10 0.008 | 10 0.013 | 10 0.009 | 10 0.008 | 8 0.008 | 10 0.011 | 10 0.018 | 10 0.008 | 10 0.018 | 10 0.008 | 3 0.013 | 5 0.008 | 1 0.000 | 4 0.004 | 3 0.018 | 6 0.007 | 2 0.001 | 2 0.001 | 6 0.020 | 6 0.009 | ||||
B2PLYP=FULLultrafine | 9 0.023 | 9 0.037 | 9 0.012 | 9 0.042 | 13 0.061 | 9 0.009 | 9 0.009 | 9 0.014 | 9 0.009 | 9 0.008 | 8 0.008 | 9 0.011 | 11 0.023 | 11 0.020 | 9 0.018 | 11 0.020 | 3 0.013 | 4 0.008 | 1 0.000 | 5 0.007 | 3 0.018 | 5 0.008 | 2 0.001 | 2 0.001 | 6 0.020 | 6 0.009 | ||||
Configuration interaction | CID | 10 0.040 | 10 0.008 | 10 0.045 | 13 0.020 | 10 0.010 | 6 0.009 | 6 0.013 | 8 0.007 | 3 0.009 | 5 0.006 | 1 0.004 | 4 0.006 | 3 0.013 | 6 0.006 | 2 0.005 | 2 0.007 | 5 0.013 | 4 0.007 | |||||||||||
CISD | 10 0.041 | 10 0.008 | 10 0.046 | 13 0.020 | 2 0.008 | 10 0.011 | 6 0.009 | 6 0.013 | 8 0.006 | 2 0.010 | 5 0.006 | 1 0.003 | 4 0.006 | 3 0.014 | 6 0.006 | 2 0.004 | 1 0.009 | 5 0.014 | 5 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-pV(D+d)Z | cc-pV(T+d)Z | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 13 0.045 | 10 0.026 | 10 0.052 | 13 0.020 | 10 0.008 | 10 0.008 | 13 0.021 | 10 0.008 | 10 0.008 | 6 0.009 | 10 0.009 | 10 0.018 | 10 0.007 | 10 0.019 | 10 0.008 | 4 0.012 | 5 0.007 | 1 0.000 | 4 0.004 | 3 0.018 | 6 0.007 | 2 0.001 | 2 0.002 | 5 0.021 | 4 0.004 | ||||
QCISD(T) | 9 0.016 | 2 0.000 | 2 0.001 | 9 0.019 | 4 0.011 | 9 0.011 | 9 0.020 | 8 0.009 | 9 0.021 | 8 0.010 | 3 0.015 | 5 0.009 | 1 0.002 | 4 0.006 | 3 0.019 | 6 0.008 | 2 0.001 | 2 0.003 | 3 0.024 | 2 0.004 | ||||||||||
QCISD(T)=FULL | 9 0.016 | 9 0.008 | 4 0.010 | 9 0.018 | 7 0.005 | 7 0.008 | 9 0.020 | 8 0.008 | 6 0.005 | 3 0.013 | 4 0.007 | 1 0.000 | 3 0.004 | 3 0.018 | 4 0.009 | 2 0.001 | 2 0.001 | 2 0.026 | 2 0.013 | |||||||||||
QCISD(TQ) | 6 0.015 | 6 0.007 | 2 0.007 | 6 0.019 | 6 0.007 | 4 0.005 | 6 0.020 | 4 0.006 | 4 0.005 | 1 0.002 | 1 0.003 | 1 0.002 | ||||||||||||||||||
QCISD(TQ)=FULL | 6 0.015 | 6 0.007 | 2 0.007 | 6 0.017 | 5 0.004 | 4 0.005 | 6 0.018 | 4 0.005 | 3 0.005 | 1 0.002 | 1 0.003 | 1 0.000 | ||||||||||||||||||
Coupled Cluster | CCD | 10 0.045 | 10 0.011 | 10 0.051 | 13 0.020 | 10 0.008 | 10 0.008 | 10 0.015 | 10 0.007 | 10 0.007 | 6 0.008 | 10 0.008 | 10 0.017 | 10 0.007 | 10 0.018 | 10 0.007 | 4 0.011 | 5 0.007 | 1 0.000 | 4 0.004 | 3 0.017 | 6 0.007 | 2 0.002 | 2 0.002 | 4 0.021 | 2 0.003 | ||||
CCSD | 10 0.014 | 7 0.009 | 7 0.009 | 9 0.016 | 5 0.009 | 10 0.008 | 6 0.009 | 10 0.009 | 10 0.018 | 10 0.007 | 8 0.008 | 9 0.019 | 10 0.008 | 8 0.005 | 3 0.013 | 5 0.007 | 1 0.000 | 4 0.004 | 3 0.018 | 6 0.007 | 2 0.001 | 2 0.002 | 4 0.021 | 3 0.003 | ||||||
CCSD=FULL | 10 0.014 | 10 0.007 | 6 0.008 | 10 0.009 | 10 0.017 | 10 0.007 | 7 0.006 | 10 0.018 | 10 0.007 | 7 0.006 | 3 0.011 | 5 0.007 | 1 0.002 | 4 0.006 | 3 0.017 | 5 0.007 | 2 0.003 | 2 0.003 | 3 0.022 | 3 0.009 | ||||||||||
CCSD(T) | 1 0.046 | 9 0.016 | 9 0.008 | 9 0.008 | 9 0.019 | 8 0.009 | 6 0.010 | 6 0.009 | 9 0.011 | 9 0.020 | 8 0.009 | 8 0.008 | 9 0.021 | 8 0.010 | 7 0.006 | 4 0.014 | 6 0.008 | 1 0.002 | 4 0.005 | 4 0.018 | 6 0.008 | 2 0.001 | 2 0.003 | 3 0.024 | 2 0.004 | |||||
CCSD(T)=FULL | 10 0.016 | 4 0.005 | 10 0.010 | 10 0.018 | 9 0.007 | 9 0.007 | 10 0.020 | 9 0.007 | 8 0.005 | 4 0.012 | 5 0.007 | 1 0.000 | 4 0.004 | 4 0.017 | 5 0.008 | 2 0.001 | 2 0.001 | 3 0.024 | 2 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 13 0.028 | 13 0.019 | 13 0.031 | 13 0.019 | 13 0.023 | 13 0.022 | 13 0.024 | ||
ROHF | 3 0.016 | |||||||||
density functional | LSDA | 2 0.011 | ||||||||
BLYP | 8 0.019 | |||||||||
B1B95 | 8 0.051 | 8 0.029 | 8 0.007 | |||||||
B3LYP | 13 0.054 | 13 0.028 | 13 0.056 | 13 0.026 | 13 0.045 | 13 0.040 | 13 0.018 | |||
B3LYPultrafine | 8 0.010 | |||||||||
B3PW91 | 8 0.010 | |||||||||
mPW1PW91 | 8 0.009 | |||||||||
M06-2X | 8 0.008 | |||||||||
PBEPBE | 13 0.022 | |||||||||
PBEPBEultrafine | 8 0.019 | |||||||||
PBE1PBE | 8 0.009 | |||||||||
HSEh1PBE | 8 0.009 | |||||||||
TPSSh | 8 0.010 | |||||||||
wB97X-D | 9 0.049 | 9 0.022 | 9 0.053 | 9 0.022 | 9 0.041 | 9 0.034 | 8 0.008 | |||
B97D3 | 8 0.013 | |||||||||
Moller Plesset perturbation | MP2 | 13 0.048 | 13 0.021 | 13 0.051 | 13 0.020 | 13 0.037 | 13 0.035 | 13 0.020 | ||
MP2=FULL | 8 0.010 | |||||||||
ROMP2 | 2 0.014 | |||||||||
MP3 | 5 0.010 | |||||||||
MP3=FULL | 5 0.011 | |||||||||
MP4 | 5 0.009 | |||||||||
MP4=FULL | 5 0.010 | |||||||||
B2PLYP | 8 0.008 | |||||||||
B2PLYP=FULL | 8 0.008 | |||||||||
B2PLYP=FULLultrafine | 8 0.008 | |||||||||
Configuration interaction | CID | 6 0.010 | ||||||||
CISD | 6 0.010 | |||||||||
Quadratic configuration interaction | QCISD | 6 0.008 | ||||||||
QCISD(T) | 5 0.009 | |||||||||
QCISD(T)=FULL | 4 0.010 | |||||||||
QCISD(TQ) | 2 0.007 | |||||||||
QCISD(TQ)=FULL | 2 0.009 | |||||||||
Coupled Cluster | CCD | 6 0.008 | ||||||||
CCSD | 6 0.008 | |||||||||
CCSD=FULL | 6 0.009 | |||||||||
CCSD(T) | 5 0.009 | |||||||||
CCSD(T)=FULL | 6 0.008 |