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 |
---|---|
BH3PH3 | borane phosphine |
semi-empirical | AM1 | 1 0.451 |
---|---|---|
PM3 | 1 0.305 | |
PM6 | 1 0.130 | |
composite | G2 | 1 0.086 |
G3 | 1 0.086 | |
G3B3 | 1 0.023 | |
G4 | 1 0.013 | |
CBS-Q | 1 0.083 |
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 | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.074 | 1 0.275 | 1 0.071 | 1 0.222 | 1 0.087 | 1 0.086 | 1 0.084 | 1 0.073 | 1 0.076 | 1 0.068 | 1 0.052 | 1 0.085 | 1 0.082 | 1 0.063 | 1 0.056 | 1 0.080 | 1 0.062 | 1 0.055 | 1 0.053 | 1 0.053 | 1 0.081 | 1 0.062 |
ROHF | 1 0.053 | ||||||||||||||||||||||
density functional | LSDA | 1 0.065 | 1 0.064 | ||||||||||||||||||||
BLYP | 1 0.050 | 1 0.116 | 1 0.020 | 1 0.117 | 1 0.032 | 1 0.032 | 1 0.035 | 1 0.022 | 1 0.026 | 1 0.024 | 1 0.007 | 1 0.030 | 1 0.037 | 1 0.016 | 1 0.040 | 1 0.016 | 1 0.006 | 1 0.007 | 1 0.040 | 1 0.016 | |||
B1B95 | 1 0.015 | 1 0.011 | 1 0.011 | 1 0.065 | 1 0.003 | 1 0.003 | 1 0.002 | 1 0.012 | 1 0.009 | 1 0.013 | 1 0.023 | 1 0.006 | 1 0.004 | 1 0.015 | 1 0.002 | 1 0.016 | 1 0.024 | 1 0.023 | 1 0.002 | 1 0.016 | |||
B3LYP | 1 0.042 | 1 0.107 | 1 0.012 | 1 0.107 | 1 0.023 | 1 0.023 | 1 0.025 | 1 0.013 | 1 0.016 | 1 0.013 | 1 0.002 | 1 0.020 | 1 0.026 | 1 0.007 | 1 0.002 | 1 0.028 | 1 0.007 | 1 0.002 | 1 0.003 | 1 0.002 | 1 0.028 | 1 0.007 | |
B3LYPultrafine | 1 0.108 | 1 0.023 | 1 0.024 | 1 0.025 | 1 0.013 | 1 0.013 | 1 0.002 | 1 0.020 | 1 0.026 | 1 0.007 | 1 0.028 | 1 0.007 | 1 0.003 | 1 0.002 | 1 0.028 | 1 0.007 | |||||||
B3PW91 | 1 0.021 | 1 0.075 | 1 0.006 | 1 0.074 | 1 0.004 | 1 0.004 | 1 0.004 | 1 0.006 | 1 0.003 | 1 0.006 | 1 0.019 | 1 0.001 | 1 0.005 | 1 0.011 | 1 0.006 | 1 0.011 | 1 0.020 | 1 0.018 | 1 0.007 | 1 0.010 | |||
mPW1PW91 | 1 0.018 | 1 0.072 | 1 0.009 | 1 0.070 | 1 0.001 | 1 0.001 | 1 0.002 | 1 0.009 | 1 0.006 | 1 0.009 | 1 0.022 | 1 0.002 | 1 0.002 | 1 0.013 | 1 0.003 | 1 0.013 | 1 0.022 | 1 0.021 | 1 0.003 | 1 0.013 | |||
M06-2X | 1 0.031 | 1 0.091 | 1 0.008 | 1 0.087 | 1 0.023 | 1 0.023 | 1 0.024 | 1 0.011 | 1 0.014 | 1 0.011 | 1 0.002 | 1 0.017 | 1 0.020 | 1 0.006 | 1 0.021 | 1 0.005 | 1 0.003 | 1 0.003 | 1 0.021 | 1 0.004 | |||
PBEPBE | 1 0.012 | 1 0.061 | 1 0.010 | 1 0.062 | 1 0.003 | 1 0.003 | 1 0.001 | 1 0.011 | 1 0.008 | 1 0.010 | 1 0.023 | 1 0.005 | 1 0.000 | 1 0.014 | 1 0.002 | 1 0.014 | 1 0.023 | 1 0.022 | 1 0.003 | 1 0.014 | |||
PBEPBEultrafine | 1 0.061 | 1 0.003 | 1 0.003 | 1 0.001 | 1 0.011 | 1 0.010 | 1 0.023 | 1 0.005 | 1 0.000 | 1 0.014 | 1 0.002 | 1 0.014 | 1 0.023 | 1 0.022 | 1 0.003 | 1 0.014 | |||||||
PBE1PBE | 1 0.012 | 1 0.012 | 1 0.012 | 1 0.064 | 1 0.003 | 1 0.003 | 1 0.002 | 1 0.013 | 1 0.010 | 1 0.013 | 1 0.025 | 1 0.006 | 1 0.002 | 1 0.017 | 1 0.001 | 1 0.016 | 1 0.025 | 1 0.024 | 1 0.001 | 1 0.016 | |||
HSEh1PBE | 1 0.014 | 1 0.067 | 1 0.011 | 1 0.066 | 1 0.002 | 1 0.002 | 1 0.001 | 1 0.011 | 1 0.008 | 1 0.011 | 1 0.024 | 1 0.004 | 1 0.001 | 1 0.015 | 1 0.001 | 1 0.015 | 1 0.024 | 1 0.023 | 1 0.001 | 1 0.015 | |||
TPSSh | 1 0.039 | 1 0.109 | 1 0.012 | 1 0.099 | 1 0.019 | 1 0.019 | 1 0.020 | 1 0.009 | 1 0.012 | 1 0.010 | 1 0.004 | 1 0.016 | 1 0.020 | 1 0.004 | 1 0.001 | 1 0.021 | 1 0.004 | 1 0.001 | 1 0.004 | 1 0.004 | 1 0.021 | 1 0.004 | |
wB97X-D | 1 0.030 | 1 0.092 | 1 0.003 | 1 0.090 | 1 0.017 | 1 0.017 | 1 0.017 | 1 0.007 | 1 0.008 | 1 0.006 | 1 0.009 | 1 0.013 | 1 0.019 | 1 0.000 | 1 0.006 | 1 0.019 | 1 0.000 | 1 0.006 | 1 0.010 | 1 0.009 | 1 0.019 | 1 0.000 | |
B97D3 | 1 0.047 | 1 0.109 | 1 0.014 | 1 0.106 | 1 0.022 | 1 0.022 | 1 0.025 | 1 0.012 | 1 0.016 | 1 0.014 | 1 0.001 | 1 0.019 | 1 0.025 | 1 0.007 | 1 0.003 | 1 0.028 | 1 0.007 | 1 0.003 | 1 0.002 | 1 0.001 | 1 0.028 | 1 0.008 | |
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 | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1 0.065 | 1 0.135 | 1 0.028 | 1 0.131 | 1 0.012 | 1 0.012 | 1 0.010 | 1 0.001 | 1 0.004 | 1 0.003 | 1 0.013 | 1 0.016 | 1 0.026 | 1 0.002 | 1 0.011 | 1 0.028 | 1 0.002 | 1 0.010 | 1 0.009 | 1 0.009 | 1 0.028 | 1 0.002 |
MP2=FULL | 1 0.063 | 1 0.134 | 1 0.026 | 1 0.130 | 1 0.006 | 1 0.005 | 1 0.005 | 1 0.003 | 1 0.000 | 1 0.010 | 1 0.021 | 1 0.013 | 1 0.020 | 1 0.020 | 1 0.021 | 1 0.022 | 1 0.019 | 1 0.021 | 1 0.028 | 1 0.016 | 1 0.022 | 1 0.018 | |
ROMP2 | 1 0.010 | ||||||||||||||||||||||
MP3 | 1 0.020 | 1 0.021 | 1 0.000 | 1 0.030 | 1 0.039 | 1 0.011 | 1 0.003 | 1 0.003 | 1 0.042 | 1 0.012 | |||||||||||||
MP3=FULL | 1 0.143 | 1 0.035 | 1 0.138 | 1 0.014 | 1 0.015 | 1 0.015 | 1 0.007 | 1 0.010 | 1 0.001 | 1 0.008 | 1 0.027 | 1 0.033 | 1 0.008 | 1 0.036 | 1 0.006 | 1 0.016 | 1 0.036 | 1 0.004 | |||||
MP4 | 1 0.144 | 1 0.020 | 1 0.014 | 1 0.001 | 1 0.029 | 1 0.040 | 1 0.010 | 1 0.043 | 1 0.010 | 1 0.002 | 1 0.002 | 1 0.044 | 1 0.010 | ||||||||||
MP4=FULL | 1 0.144 | 1 0.014 | 1 0.010 | 1 0.010 | 1 0.034 | 1 0.010 | 1 0.037 | 1 0.018 | 1 0.005 | 1 0.037 | 1 0.007 | ||||||||||||
B2PLYP | 1 0.052 | 1 0.119 | 1 0.016 | 1 0.117 | 1 0.020 | 1 0.020 | 1 0.020 | 1 0.009 | 1 0.012 | 1 0.010 | 1 0.005 | 1 0.020 | 1 0.026 | 1 0.004 | 1 0.028 | 1 0.005 | 1 0.004 | 1 0.003 | 1 0.028 | 1 0.005 | |||
B2PLYP=FULL | 1 0.051 | 1 0.118 | 1 0.016 | 1 0.116 | 1 0.018 | 1 0.018 | 1 0.019 | 1 0.008 | 1 0.011 | 1 0.006 | 1 0.007 | 1 0.019 | 1 0.024 | 1 0.001 | 1 0.026 | 1 0.000 | 1 0.010 | 1 0.005 | 1 0.026 | 1 0.000 | |||
B2PLYP=FULLultrafine | 1 0.051 | 1 0.118 | 1 0.016 | 1 0.116 | 1 0.018 | 1 0.018 | 1 0.019 | 1 0.008 | 1 0.011 | 1 0.006 | 1 0.007 | 1 0.019 | 1 0.024 | 1 0.001 | 1 0.026 | 1 0.000 | 1 0.010 | 1 0.005 | 1 0.026 | 1 0.001 | |||
Configuration interaction | CID | 1 0.155 | 1 0.040 | 1 0.146 | 1 0.028 | 1 0.017 | 1 0.004 | 1 0.043 | 1 0.015 | 1 0.006 | 1 0.006 | 1 0.045 | 1 0.015 | ||||||||||
CISD | 1 0.157 | 1 0.039 | 1 0.148 | 1 0.027 | 1 0.017 | 1 0.003 | 1 0.043 | 1 0.014 | 1 0.006 | 1 0.005 | 1 0.045 | 1 0.014 | |||||||||||
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 | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1 0.153 | 1 0.038 | 1 0.146 | 1 0.024 | 1 0.026 | 1 0.026 | 1 0.014 | 1 0.019 | 1 0.021 | 1 0.002 | 1 0.034 | 1 0.043 | 1 0.014 | 1 0.046 | 1 0.014 | 1 0.006 | 1 0.005 | 1 0.046 | 1 0.014 | |||
QCISD(T) | 1 0.021 | 1 0.013 | 1 0.000 | 1 0.031 | 1 0.041 | 1 0.011 | 1 0.045 | 1 0.011 | 1 0.003 | 1 0.003 | 1 0.045 | 1 0.012 | |||||||||||
QCISD(T)=FULL | 1 0.015 | 1 0.016 | 1 0.009 | 1 0.035 | 1 0.008 | 1 0.009 | 1 0.039 | 1 0.007 | 1 0.010 | 1 0.017 | 1 0.003 | 1 0.039 | 1 0.005 | ||||||||||
QCISD(TQ) | 1 0.021 | 1 0.023 | 1 0.041 | 1 0.012 | 1 0.046 | ||||||||||||||||||
Coupled Cluster | CCD | 1 0.150 | 1 0.040 | 1 0.143 | 1 0.025 | 1 0.027 | 1 0.026 | 1 0.014 | 1 0.019 | 1 0.022 | 1 0.004 | 1 0.035 | 1 0.044 | 1 0.016 | 1 0.046 | 1 0.015 | 1 0.007 | 1 0.007 | 1 0.047 | 1 0.016 | |||
CCSD | 1 0.024 | 1 0.026 | 1 0.026 | 1 0.014 | 1 0.019 | 1 0.021 | 1 0.002 | 1 0.034 | 1 0.043 | 1 0.015 | 1 0.003 | 1 0.046 | 1 0.014 | 1 0.006 | 1 0.006 | 1 0.047 | 1 0.015 | ||||||
CCSD=FULL | 1 0.018 | 1 0.005 | 1 0.005 | 1 0.031 | 1 0.037 | 1 0.006 | 1 0.040 | 1 0.004 | 1 0.014 | 1 0.000 | 1 0.040 | 1 0.002 | |||||||||||
CCSD(T) | 1 0.021 | 1 0.023 | 1 0.023 | 1 0.013 | 1 0.016 | 1 0.018 | 1 0.000 | 1 0.031 | 1 0.041 | 1 0.011 | 1 0.001 | 1 0.045 | 1 0.011 | 1 0.001 | 1 0.003 | 1 0.004 | 1 0.045 | 1 0.012 | |||||
CCSD(T)=FULL | 1 0.015 | 1 0.009 | 1 0.028 | 1 0.035 | 1 0.008 | 1 0.009 | 1 0.039 | 1 0.007 | 1 0.010 | 1 0.017 | 1 0.003 | 1 0.039 | 1 0.005 | ||||||||||
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 | aug-cc-pCVTZ | 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 | 1 0.259 | 1 0.147 | 1 0.232 | 1 0.115 | 1 0.227 | 1 0.234 | 1 0.051 | ||
density functional | BLYP | 1 0.005 | ||||||||
B1B95 | 1 0.025 | |||||||||
B3LYP | 1 0.167 | 1 0.093 | 1 0.150 | 1 0.070 | 1 0.119 | 1 0.112 | 1 0.004 | |||
B3LYPultrafine | 1 0.004 | |||||||||
B3PW91 | 1 0.020 | |||||||||
mPW1PW91 | 1 0.022 | |||||||||
M06-2X | 1 0.004 | |||||||||
PBEPBE | 1 0.024 | |||||||||
PBEPBEultrafine | 1 0.024 | |||||||||
PBE1PBE | 1 0.026 | |||||||||
HSEh1PBE | 1 0.024 | |||||||||
TPSSh | 1 0.006 | |||||||||
wB97X-D | 1 0.141 | 1 0.077 | 1 0.122 | 1 0.051 | 1 0.104 | 1 0.095 | 1 0.010 | |||
B97D3 | 1 0.003 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.178 | 1 0.086 | 1 0.152 | 1 0.052 | 1 0.144 | 1 0.142 | 1 0.011 | ||
MP2=FULL | 1 0.016 | |||||||||
MP3 | 1 0.000 | |||||||||
MP3=FULL | 1 0.003 | |||||||||
MP4=FULL | 1 0.005 | |||||||||
B2PLYP | 1 0.005 | |||||||||
B2PLYP=FULL | 1 0.007 | |||||||||
B2PLYP=FULLultrafine | 1 0.007 | |||||||||
Configuration interaction | CID | 1 0.004 | ||||||||
CISD | 1 0.004 | |||||||||
Quadratic configuration interaction | QCISD | 1 0.004 | ||||||||
QCISD(T) | 1 0.001 | |||||||||
QCISD(T)=FULL | 1 0.005 | |||||||||
QCISD(TQ) | 1 0.002 | |||||||||
Coupled Cluster | CCD | 1 0.005 | ||||||||
CCSD | 1 0.004 | |||||||||
CCSD=FULL | 1 0.001 | |||||||||
CCSD(T) | 1 0.001 | |||||||||
CCSD(T)=FULL | 1 0.005 |