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 |
---|---|
CH2CHF | Ethene, fluoro- |
CH2F2 | Methane, difluoro- |
CH3CHF2 | Ethane, 1,1-difluoro- |
CH2CF2 | Ethene, 1,1-difluoro- |
CHF2Cl | difluorochloromethane |
CHF3 | Methane, trifluoro- |
CF3Br | Bromotrifluoromethane |
CFCl3 | Trichloromonofluoromethane |
CF2Cl2 | difluorodichloromethane |
CF3Cl | Methane, chlorotrifluoro- |
CF4 | Carbon tetrafluoride |
CF3COOH | trifluoroacetic acid |
C2F6 | hexafluoroethane |
C3F8 | perfluoropropane |
CF2CCl2 | difluorodichloroethylene |
C2F4 | Tetrafluoroethylene |
C3F6 | hexafluoropropene |
C2H5F | fluoroethane |
CF2O | Carbonic difluoride |
CBrClF2 | Methane, bromochlorodifluoro- |
CF3CN | Acetonitrile, trifluoro- |
CF3CCl3 | 1,1,1-trifluoro-2,2,2-trichloroethane |
C2HF3 | Trifluoroethylene |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane |
CH2BrF | Methane, bromofluoro- |
CH2FI | fluoroiodomethane |
CF3OF | Trifluoromethylhypofluorite |
C6F6 | hexafluorobenzene |
CH3CHFCH3 | 2-Fluoropropane |
CH3CF3 | Ethane, 1,1,1-trifluoro- |
CH2FCH2CH3 | 1-Fluoropropane |
F2CCCF2 | tetrafluoroallene |
C6H5F | Fluorobenzene |
CH3COF | Acetyl fluoride |
CH3F | Methyl fluoride |
CH2FCl | fluorochloromethane |
CHFClBr | fluorochlorobromomethane |
C2H4F2 | 1,2-difluoroethane |
C4F6 | perfluorobutadiene |
C2F2 | difluoroacetylene |
CH2CHCH2F | Allyl Fluoride |
HFCO | formyl fluoride |
FCN | Cyanogen fluoride |
C2H2F2 | Ethene, 1,2-difluoro-, (Z)- |
C2H2F2 | Ethene, 1,2-difluoro-, (E)- |
CFCl | chlorofluoromethylene |
FCO | Carbonyl fluoride |
CF2 | Difluoromethylene |
CF3 | Trifluoromethyl radical |
CF3I | trifluoroiodomethane |
C2H2ClF | 1-chloro-1-fluoroethylene |
HCCF | Fluoroacetylene |
CF | Fluoromethylidyne |
HCF | Fluoromethylene |
semi-empirical | AM1 | 37 0.022 |
---|---|---|
PM3 | 38 0.020 | |
PM6 | 52 0.030 | |
composite | G2 | 33 0.022 |
G3 | 33 0.022 | |
G3B3 | 47 0.011 | |
G3MP2 | 13 0.019 | |
G4 | 49 0.012 | |
CBS-Q | 34 0.025 |
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(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 50 0.028 | 51 0.016 | 51 0.016 | 50 0.027 | 51 0.021 | 50 0.021 | 38 0.020 | 52 0.026 | 50 0.026 | 48 0.031 | 41 0.031 | 51 0.028 | 50 0.022 | 50 0.029 | 24 0.030 | 49 0.018 | 48 0.028 | 21 0.030 | 6 0.032 | 2 0.013 | 9 0.026 | 6 0.023 | 13 0.024 | 17 0.016 | 47 0.028 | 1 0.021 |
ROHF | 5 0.019 | 5 0.020 | 4 0.035 | 5 0.020 | 5 0.020 | 5 0.018 | 5 0.026 | 4 0.027 | 2 0.027 | 3 0.026 | 5 0.021 | 5 0.029 | 4 0.032 | 4 0.017 | 4 0.030 | 4 0.032 | 2 0.024 | 1 0.023 | 1 0.015 | 2 0.011 | 2 0.024 | ||||||
density functional | LSDA | 22 0.036 | 20 0.024 | 21 0.023 | 21 0.039 | 26 0.016 | 24 0.016 | 24 0.010 | 27 0.016 | 25 0.016 | 24 0.024 | 4 0.027 | 8 0.019 | 24 0.015 | 24 0.017 | 23 0.010 | 11 0.019 | 2 0.015 | 9 0.011 | 6 0.007 | 10 0.010 | 1 0.011 | 1 0.011 | ||||
BLYP | 50 0.064 | 51 0.048 | 49 0.049 | 50 0.067 | 51 0.056 | 50 0.023 | 50 0.033 | 50 0.024 | 50 0.025 | 48 0.015 | 22 0.023 | 28 0.026 | 50 0.025 | 50 0.023 | 34 0.034 | 26 0.025 | 2 0.020 | 9 0.023 | 6 0.026 | 10 0.026 | 17 0.036 | 17 0.028 | |||||
B1B95 | 51 0.042 | 43 0.029 | 51 0.028 | 50 0.041 | 48 0.011 | 50 0.011 | 50 0.009 | 52 0.011 | 50 0.011 | 45 0.018 | 22 0.015 | 28 0.013 | 50 0.011 | 50 0.013 | 45 0.009 | 42 0.054 | 2 0.015 | 9 0.009 | 6 0.005 | 8 0.008 | 15 0.010 | 16 0.011 | |||||
B3LYP | 51 0.049 | 51 0.033 | 51 0.034 | 50 0.049 | 49 0.011 | 50 0.011 | 50 0.015 | 51 0.010 | 41 0.010 | 49 0.013 | 31 0.011 | 51 0.014 | 50 0.011 | 50 0.010 | 21 0.011 | 44 0.016 | 50 0.051 | 21 0.011 | 6 0.008 | 2 0.014 | 9 0.007 | 6 0.008 | 13 0.009 | 17 0.018 | 17 0.011 | ||
B3LYPultrafine | 27 0.033 | 49 0.011 | 26 0.011 | 30 0.015 | 27 0.011 | 1 0.000 | 18 0.012 | 22 0.011 | 26 0.012 | 28 0.011 | 37 0.010 | 27 0.016 | 49 0.009 | 2 0.011 | 9 0.007 | 6 0.008 | 10 0.009 | 16 0.018 | 16 0.012 | ||||||||
B3PW91 | 42 0.044 | 50 0.030 | 50 0.032 | 49 0.045 | 49 0.010 | 49 0.010 | 47 0.010 | 51 0.010 | 40 0.010 | 47 0.015 | 22 0.013 | 28 0.011 | 49 0.010 | 49 0.010 | 34 0.012 | 30 0.012 | 2 0.012 | 9 0.007 | 6 0.005 | 10 0.007 | 17 0.013 | 17 0.009 | |||||
mPW1PW91 | 44 0.040 | 51 0.027 | 44 0.028 | 50 0.041 | 50 0.012 | 50 0.011 | 50 0.008 | 52 0.011 | 50 0.011 | 48 0.017 | 22 0.015 | 28 0.013 | 50 0.010 | 45 0.013 | 37 0.010 | 28 0.013 | 2 0.014 | 9 0.008 | 6 0.005 | 10 0.007 | 17 0.010 | 17 0.010 | |||||
M06-2X | 29 0.035 | 29 0.028 | 51 0.029 | 28 0.038 | 50 0.029 | 28 0.012 | 28 0.009 | 30 0.013 | 29 0.013 | 33 0.019 | 53 0.013 | 28 0.013 | 28 0.012 | 34 0.013 | 27 0.010 | 33 0.012 | 2 0.013 | 9 0.008 | 6 0.004 | 10 0.007 | 17 0.009 | 17 0.010 | |||||
PBEPBE | 43 0.053 | 50 0.042 | 42 0.042 | 40 0.058 | 49 0.016 | 49 0.017 | 49 0.023 | 51 0.016 | 50 0.016 | 48 0.012 | 32 0.015 | 28 0.017 | 48 0.017 | 49 0.015 | 28 0.023 | 35 0.017 | 2 0.013 | 9 0.015 | 6 0.018 | 13 0.024 | 16 0.026 | 16 0.018 | |||||
PBEPBEultrafine | 27 0.041 | 43 0.017 | 26 0.016 | 26 0.022 | 27 0.015 | 1 0.005 | 18 0.012 | 22 0.014 | 26 0.017 | 28 0.016 | 28 0.014 | 27 0.024 | 27 0.016 | 2 0.013 | 9 0.015 | 6 0.018 | 10 0.018 | 16 0.026 | 16 0.018 | ||||||||
PBE1PBE | 29 0.039 | 25 0.029 | 29 0.028 | 28 0.042 | 51 0.011 | 28 0.012 | 28 0.009 | 30 0.013 | 29 0.013 | 27 0.020 | 22 0.015 | 28 0.013 | 28 0.012 | 28 0.014 | 27 0.010 | 27 0.013 | 2 0.014 | 9 0.009 | 6 0.005 | 10 0.008 | 17 0.010 | 17 0.010 | |||||
HSEh1PBE | 29 0.039 | 50 0.028 | 29 0.029 | 28 0.042 | 47 0.014 | 28 0.012 | 50 0.012 | 29 0.012 | 29 0.012 | 27 0.019 | 22 0.014 | 28 0.012 | 28 0.011 | 49 0.015 | 27 0.010 | 27 0.012 | 2 0.013 | 9 0.008 | 6 0.005 | 10 0.007 | 17 0.011 | 17 0.010 | |||||
TPSSh | 25 0.045 | 27 0.038 | 27 0.040 | 26 0.054 | 48 0.055 | 26 0.012 | 48 0.056 | 27 0.012 | 25 0.012 | 49 0.055 | 22 0.011 | 26 0.012 | 27 0.013 | 48 0.055 | 18 0.012 | 26 0.018 | 26 0.012 | 18 0.012 | 2 0.011 | 9 0.009 | 6 0.011 | 10 0.012 | 17 0.020 | 17 0.013 | |||
wB97X-D | 25 0.039 | 25 0.028 | 52 0.058 | 24 0.043 | 50 0.054 | 24 0.013 | 50 0.054 | 25 0.013 | 51 0.053 | 23 0.020 | 22 0.014 | 50 0.054 | 50 0.054 | 50 0.054 | 16 0.014 | 24 0.011 | 50 0.054 | 17 0.013 | 2 0.014 | 9 0.008 | 6 0.005 | 10 0.007 | 16 0.011 | 16 0.010 | |||
B97D3 | 24 0.051 | 51 0.063 | 24 0.044 | 23 0.059 | 49 0.053 | 23 0.015 | 49 0.055 | 24 0.015 | 50 0.053 | 22 0.013 | 50 0.052 | 49 0.017 | 23 0.016 | 49 0.053 | 18 0.015 | 23 0.023 | 49 0.016 | 16 0.016 | 2 0.013 | 9 0.014 | 6 0.017 | 10 0.017 | 17 0.025 | 53 0.016 | |||
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(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | ||
Moller Plesset perturbation | MP2 | 43 0.043 | 51 0.041 | 51 0.042 | 50 0.067 | 52 0.053 | 49 0.013 | 51 0.020 | 53 0.052 | 50 0.009 | 44 0.014 | 22 0.012 | 51 0.012 | 50 0.010 | 47 0.050 | 19 0.010 | 43 0.021 | 42 0.053 | 19 0.010 | 6 0.009 | 2 0.011 | 9 0.006 | 6 0.005 | 13 0.019 | 17 0.022 | 17 0.009 | 1 0.001 |
MP2=FULL | 42 0.042 | 46 0.041 | 43 0.042 | 42 0.067 | 50 0.049 | 48 0.011 | 48 0.018 | 52 0.008 | 41 0.009 | 41 0.016 | 22 0.013 | 28 0.010 | 45 0.010 | 46 0.051 | 19 0.012 | 31 0.020 | 34 0.011 | 19 0.011 | 6 0.011 | 2 0.010 | 9 0.006 | 7 0.006 | 13 0.019 | 17 0.021 | 17 0.009 | ||
ROMP2 | 4 0.028 | 4 0.048 | 4 0.048 | 4 0.080 | 4 0.013 | 4 0.013 | 4 0.020 | 5 0.007 | 4 0.009 | 4 0.015 | 3 0.011 | 4 0.007 | 4 0.012 | 4 0.010 | 4 0.024 | 1 0.005 | 1 0.001 | 1 0.012 | 3 0.017 | 3 0.006 | |||||||
MP3 | 45 0.008 | 46 0.056 | 1 0.004 | 1 0.005 | 11 0.021 | 17 0.014 | 17 0.011 | 17 0.019 | 2 0.017 | 9 0.011 | 6 0.006 | 10 0.006 | 5 0.010 | 3 0.013 | |||||||||||||
MP3=FULL | 16 0.033 | 15 0.034 | 14 0.055 | 46 0.056 | 14 0.009 | 46 0.056 | 15 0.016 | 16 0.017 | 14 0.026 | 11 0.024 | 17 0.015 | 16 0.012 | 16 0.021 | 15 0.009 | 14 0.020 | 2 0.019 | 9 0.013 | 6 0.008 | 10 0.006 | 2 0.011 | 2 0.010 | ||||||
MP4 | 3 0.059 | 32 0.044 | 1 0.065 | 1 0.080 | 39 0.016 | 3 0.006 | 24 0.008 | 3 0.009 | 9 0.008 | 18 0.009 | 18 0.011 | 24 0.008 | 17 0.025 | 14 0.008 | 2 0.008 | 8 0.007 | 6 0.011 | 10 0.017 | 4 0.026 | 3 0.011 | |||||||
MP4=FULL | 19 0.045 | 18 0.012 | 1 0.005 | 19 0.008 | 9 0.009 | 17 0.011 | 15 0.010 | 17 0.024 | 13 0.008 | 2 0.009 | 9 0.006 | 6 0.009 | 10 0.016 | 4 0.024 | 2 0.008 | ||||||||||||
B2PLYP | 28 0.043 | 28 0.035 | 28 0.036 | 27 0.056 | 48 0.014 | 27 0.011 | 28 0.015 | 28 0.010 | 29 0.010 | 32 0.014 | 22 0.011 | 27 0.011 | 27 0.010 | 49 0.054 | 26 0.017 | 33 0.010 | 2 0.010 | 9 0.006 | 6 0.007 | 10 0.009 | 17 0.019 | 17 0.010 | |||||
B2PLYP=FULL | 28 0.043 | 29 0.035 | 28 0.036 | 27 0.056 | 28 0.010 | 27 0.011 | 28 0.015 | 28 0.010 | 28 0.010 | 26 0.015 | 22 0.011 | 27 0.011 | 27 0.010 | 27 0.010 | 26 0.017 | 26 0.010 | 2 0.010 | 9 0.006 | 6 0.006 | 10 0.009 | 17 0.018 | 17 0.010 | |||||
B2PLYP=FULLultrafine | 25 0.040 | 25 0.034 | 25 0.036 | 24 0.055 | 52 0.010 | 24 0.011 | 24 0.015 | 25 0.011 | 25 0.011 | 23 0.016 | 22 0.011 | 24 0.011 | 53 0.010 | 53 0.009 | 24 0.017 | 53 0.009 | 2 0.010 | 9 0.006 | 8 0.007 | 10 0.009 | 17 0.018 | 17 0.010 | |||||
Configuration interaction | CID | 1 0.064 | 41 0.030 | 38 0.031 | 37 0.050 | 47 0.010 | 39 0.018 | 2 0.009 | 3 0.020 | 20 0.025 | 17 0.013 | 17 0.022 | 2 0.024 | 9 0.018 | 6 0.013 | 10 0.011 | 14 0.010 | 12 0.018 | |||||||||
CISD | 1 0.063 | 40 0.032 | 38 0.032 | 37 0.052 | 44 0.009 | 39 0.017 | 2 0.008 | 3 0.019 | 20 0.025 | 17 0.013 | 17 0.021 | 2 0.023 | 9 0.017 | 6 0.011 | 10 0.010 | 14 0.011 | 11 0.015 | ||||||||||
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(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | ||
Quadratic configuration interaction | QCISD | 8 0.058 | 47 0.041 | 39 0.042 | 40 0.066 | 43 0.012 | 40 0.012 | 40 0.018 | 45 0.008 | 47 0.008 | 37 0.015 | 20 0.013 | 28 0.009 | 38 0.010 | 39 0.011 | 28 0.019 | 31 0.010 | 2 0.012 | 9 0.007 | 6 0.003 | 10 0.011 | 15 0.021 | 13 0.009 | ||||
QCISD(T) | 2 0.037 | 37 0.014 | 23 0.009 | 7 0.005 | 17 0.010 | 26 0.010 | 27 0.011 | 26 0.009 | 25 0.024 | 22 0.009 | 2 0.010 | 9 0.006 | 6 0.007 | 10 0.014 | 13 0.022 | 10 0.007 | |||||||||||
QCISD(T)=FULL | 24 0.013 | 23 0.018 | 1 0.003 | 1 0.002 | 17 0.011 | 23 0.010 | 22 0.010 | 13 0.008 | 24 0.023 | 19 0.008 | 12 0.010 | 2 0.011 | 9 0.006 | 6 0.005 | 10 0.013 | 13 0.020 | 11 0.007 | ||||||||||
QCISD(TQ) | 5 0.016 | 5 0.021 | 2 0.003 | 5 0.014 | 5 0.011 | 3 0.002 | 5 0.026 | 2 0.004 | 1 0.002 | 1 0.027 | |||||||||||||||||
QCISD(TQ)=FULL | 5 0.014 | 4 0.019 | 2 0.005 | 4 0.015 | 3 0.003 | 1 0.007 | 5 0.025 | 2 0.004 | 1 0.006 | 1 0.026 | |||||||||||||||||
Coupled Cluster | CCD | 8 0.058 | 41 0.037 | 39 0.038 | 40 0.061 | 49 0.049 | 40 0.010 | 41 0.014 | 42 0.010 | 38 0.011 | 35 0.018 | 19 0.015 | 28 0.011 | 39 0.009 | 35 0.013 | 28 0.015 | 26 0.011 | 2 0.015 | 2 0.007 | 9 0.009 | 6 0.004 | 10 0.007 | 14 0.017 | 12 0.010 | |||
CCSD | 2 0.033 | 38 0.010 | 17 0.012 | 17 0.018 | 19 0.009 | 24 0.008 | 29 0.016 | 20 0.014 | 27 0.010 | 28 0.009 | 34 0.013 | 12 0.014 | 24 0.017 | 26 0.010 | 8 0.012 | 2 0.013 | 9 0.008 | 6 0.002 | 10 0.009 | 13 0.020 | 11 0.008 | ||||||
CCSD=FULL | 32 0.010 | 1 0.001 | 1 0.002 | 28 0.019 | 20 0.016 | 27 0.010 | 27 0.009 | 32 0.015 | 12 0.015 | 26 0.016 | 28 0.013 | 8 0.015 | 2 0.015 | 9 0.009 | 7 0.007 | 10 0.008 | 12 0.019 | 9 0.010 | |||||||||
CCSD(T) | 2 0.037 | 43 0.014 | 22 0.013 | 21 0.021 | 23 0.010 | 28 0.009 | 21 0.014 | 16 0.009 | 26 0.010 | 27 0.011 | 25 0.010 | 13 0.009 | 24 0.024 | 22 0.009 | 12 0.008 | 2 0.010 | 2 0.016 | 9 0.006 | 6 0.006 | 10 0.013 | 13 0.021 | 12 0.007 | |||||
CCSD(T)=FULL | 28 0.012 | 1 0.002 | 1 0.001 | 17 0.010 | 27 0.009 | 28 0.010 | 25 0.011 | 14 0.010 | 27 0.021 | 19 0.010 | 14 0.010 | 2 0.012 | 1 0.015 | 9 0.006 | 6 0.004 | 10 0.012 | 13 0.023 | 11 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(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 52 0.036 | 46 0.015 | 52 0.035 | 46 0.015 | 52 0.033 | 52 0.033 | 2 0.026 | 51 0.058 | |
ROHF | 2 0.025 | |||||||||
density functional | LSDA | 2 0.013 | 1 0.028 | |||||||
BLYP | 2 0.017 | 20 0.025 | ||||||||
B1B95 | 29 0.056 | 30 0.011 | 1 0.066 | 1 0.011 | 1 0.064 | 1 0.063 | 2 0.009 | 20 0.012 | ||
B3LYP | 52 0.068 | 46 0.019 | 52 0.067 | 46 0.020 | 52 0.061 | 52 0.060 | 2 0.002 | 51 0.053 | ||
B3LYPultrafine | 2 0.002 | 20 0.010 | ||||||||
B3PW91 | 2 0.005 | 20 0.010 | ||||||||
mPW1PW91 | 2 0.008 | 20 0.012 | ||||||||
M06-2X | 2 0.007 | 20 0.011 | ||||||||
PBEPBE | 2 0.009 | 51 0.054 | ||||||||
PBEPBEultrafine | 2 0.009 | 20 0.016 | ||||||||
PBE1PBE | 2 0.009 | 20 0.012 | ||||||||
HSEh1PBE | 2 0.008 | 20 0.011 | ||||||||
TPSSh | 2 0.003 | 20 0.011 | ||||||||
wB97X-D | 25 0.058 | 21 0.013 | 25 0.057 | 21 0.013 | 25 0.052 | 25 0.052 | 2 0.006 | 20 0.011 | ||
B97D3 | 2 0.007 | 20 0.015 | ||||||||
Moller Plesset perturbation | MP2 | 52 0.090 | 46 0.021 | 52 0.088 | 46 0.021 | 52 0.086 | 52 0.086 | 2 0.001 | 51 0.053 | |
MP2=FULL | 2 0.004 | 20 0.009 | ||||||||
ROMP2 | 3 0.009 | |||||||||
MP3 | 2 0.009 | 9 0.015 | ||||||||
MP3=FULL | 2 0.012 | 7 0.015 | ||||||||
MP4 | 2 0.003 | 5 0.007 | ||||||||
MP4=FULL | 2 0.001 | 7 0.007 | ||||||||
B2PLYP | 2 0.000 | 20 0.009 | ||||||||
B2PLYP=FULL | 2 0.001 | 20 0.009 | ||||||||
B2PLYP=FULLultrafine | 2 0.001 | 20 0.009 | ||||||||
Configuration interaction | CID | 2 0.017 | 18 0.021 | |||||||
CISD | 2 0.016 | 18 0.020 | ||||||||
Quadratic configuration interaction | QCISD | 2 0.004 | 18 0.010 | |||||||
QCISD(T) | 2 0.001 | 16 0.008 | ||||||||
QCISD(T)=FULL | 2 0.003 | 14 0.006 | ||||||||
QCISD(TQ) | 2 0.003 | |||||||||
QCISD(TQ)=FULL | 2 0.002 | |||||||||
Coupled Cluster | CCD | 2 0.007 | 18 0.012 | |||||||
CCSD | 2 0.005 | 18 0.010 | ||||||||
CCSD=FULL | 2 0.008 | 18 0.011 | ||||||||
CCSD(T) | 2 0.001 | 16 0.008 | ||||||||
CCSD(T)=FULL | 2 0.004 | 16 0.008 |