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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 2.021 Å
| Display Options |
|---|
| semi-empirical | AM1 | 2.061 |
|---|---|---|
| PM3 | 1.884 | |
| PM6 | 2.050 | |
| composite | G2 | 2.071 |
| G3 | 2.071 | |
| G3B3 | 2.060 | |
| G3MP2 | 2.071 | |
| G4 | 2.047 | |
| CBS-Q | 2.071 |
| 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-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.933 | 2.112 | 2.090 | 2.117 | 2.036 | 2.071 | 2.066 | 2.036 | 2.037 | 2.052 | 2.035 | 2.066 | 2.080 | 2.038 | 2.036 | 2.068 | 2.039 | 2.037 | 2.037 | 2.038 | 2.072 | 2.061 | 2.038 | |
| density functional | LSDA | 1.927 | 2.076 | 2.057 | 2.077 | 2.039 | 2.039 | 2.037 | 2.005 | 2.005 | 2.016 | 2.036 | 2.047 | 2.004 | 2.031 | 2.004 | 2.003 | 2.003 | 2.042 | 2.002 | |||||
| BLYP | 1.944 | 2.093 | 2.075 | 2.098 | 2.065 | 2.061 | 2.064 | 2.034 | 2.035 | 2.042 | 2.031 | 2.061 | 2.067 | 2.033 | 2.064 | 2.034 | 2.032 | 2.033 | 2.064 | 2.031 | 2.053 | 2.033 | |||
| B1B95 | 1.939 | dnf | dnf | 2.097 | 2.055 | 2.055 | 2.054 | 2.024 | 2.024 | 2.036 | 2.021 | 2.051 | 2.064 | 2.023 | dnf | 2.040 | 2.022 | 2.023 | 2.058 | 2.021 | dnf | 2.023 | |||
| B3LYP | 1.935 | 2.088 | 2.069 | 2.092 | 2.054 | 2.054 | 2.054 | 2.024 | 2.024 | 2.035 | 2.022 | 2.053 | 2.061 | 2.024 | 2.021 | 2.055 | 2.024 | 2.022 | 2.023 | 2.024 | 2.057 | 2.022 | 2.044 | 2.024 | |
| B3LYPultrafine | 2.088 | 2.054 | 2.055 | 2.055 | 2.024 | 2.035 | 2.021 | 2.053 | 2.061 | 2.023 | 2.055 | 2.041 | 2.023 | 2.024 | 2.057 | 2.022 | 2.044 | 2.024 | |||||||
| B3PW91 | 1.940 | 2.099 | 2.079 | 2.102 | 2.060 | 2.060 | 2.057 | 2.027 | 2.027 | 2.041 | 2.024 | 2.058 | 2.069 | 2.027 | 2.059 | 2.027 | 2.026 | 2.026 | 2.064 | 2.024 | 2.049 | 2.026 | |||
| mPW1PW91 | 1.937 | 2.095 | 2.076 | 2.099 | 2.057 | 2.058 | 2.054 | 2.022 | 2.023 | 2.038 | 2.020 | 2.053 | 2.066 | 2.023 | 2.056 | 2.023 | 2.022 | 2.022 | 2.061 | 2.021 | 2.046 | 2.023 | |||
| M06-2X | 1.929 | 2.087 | 2.066 | 2.092 | 2.052 | 2.052 | 2.048 | 2.020 | 2.020 | 2.033 | 2.019 | 2.046 | 2.059 | 2.022 | 2.049 | 2.022 | 2.022 | 2.022 | 2.054 | 2.020 | 2.042 | 2.023 | |||
| PBEPBE | 1.944 | 2.096 | 2.078 | 2.100 | 2.061 | 2.061 | 2.061 | 2.029 | 2.029 | 2.040 | 2.025 | 2.057 | 2.068 | 2.027 | 2.061 | 2.028 | 2.027 | 2.027 | 2.064 | 2.025 | 2.050 | 2.028 | |||
| PBEPBEultrafine | 2.096 | 2.061 | 2.061 | 2.061 | 2.029 | 2.040 | 2.025 | 2.057 | 2.068 | 2.027 | 2.061 | 2.028 | 2.027 | 2.027 | 2.064 | 2.025 | 2.050 | 2.028 | |||||||
| PBE1PBE | 1.935 | 2.074 | 2.074 | 2.096 | 2.056 | 2.056 | 2.052 | 2.021 | 2.021 | 2.035 | 2.017 | 2.050 | 2.063 | 2.020 | 2.053 | 2.021 | 2.020 | 2.020 | 2.058 | 2.018 | 2.043 | 2.020 | |||
| HSEh1PBE | 1.936 | 2.094 | 2.074 | 2.097 | 2.057 | 2.057 | 2.053 | 2.022 | 2.022 | 2.036 | 2.019 | 2.052 | 2.064 | 2.022 | 2.054 | 2.022 | 2.021 | 2.022 | 2.059 | 2.019 | 2.044 | 2.022 | |||
| TPSSh | 1.941 | 2.098 | 2.079 | 2.101 | 2.064 | 2.060 | 2.062 | 2.026 | 2.025 | 2.040 | 2.023 | 2.057 | 2.068 | 2.042 | 2.024 | 2.059 | 2.027 | 2.025 | 2.025 | 2.026 | 2.063 | 2.024 | 2.049 | 2.026 | |
| wB97X-D | 1.948 | 2.116 | 2.096 | 2.120 | 2.076 | 2.076 | 2.075 | 2.046 | 2.046 | 2.056 | 2.042 | 2.075 | 2.085 | 2.045 | 2.041 | 2.077 | 2.046 | 2.042 | 2.044 | 2.045 | 2.069 | 2.045 | |||
| B97D3 | 1.961 | 2.113 | 2.094 | 2.118 | 2.079 | 2.079 | 2.080 | 2.050 | 2.050 | 2.060 | 2.047 | 2.078 | 2.085 | 2.049 | 2.047 | 2.080 | 2.050 | 2.048 | 2.048 | 2.050 | 2.072 | 2.050 | |||
| 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-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.932 | 2.120 | 2.089 | 2.130 | 2.070 | 2.068 | 2.061 | 2.039 | 2.023 | 2.061 | 2.042 | 2.061 | 2.083 | 2.043 | 2.041 | 2.085 | 2.056 | 2.044 | 2.042 | 2.048 | 2.074 | 2.041 | 2.077 | 2.048 |
| MP2=FULL | 1.955 | 2.120 | 2.088 | 2.129 | 2.066 | 2.064 | 2.055 | 2.017 | 2.017 | 2.038 | 2.028 | 2.060 | 2.081 | 2.043 | 2.024 | 2.051 | 2.027 | 2.022 | 2.028 | 2.026 | 2.071 | 2.029 | 2.035 | 2.024 | |
| MP3 | 2.067 | 2.068 | 2.039 | 2.060 | 2.081 | 2.040 | 2.039 | 2.045 | 2.072 | 2.038 | 2.075 | 2.045 | |||||||||||||
| MP3=FULL | 2.120 | 2.087 | 2.130 | 2.065 | 2.062 | 2.060 | 2.014 | 2.014 | 2.034 | 2.025 | 2.059 | 2.079 | 2.026 | 2.045 | 2.024 | 2.025 | 2.023 | 2.069 | 2.027 | 2.027 | 2.021 | ||||
| MP4 | 2.122 | 2.069 | 2.022 | 2.022 | 2.042 | 2.062 | 2.083 | 2.042 | 2.087 | 2.049 | 2.041 | 2.048 | 2.074 | 2.040 | 2.078 | 2.048 | |||||||||
| MP4=FULL | 2.122 | 2.065 | 2.016 | 2.028 | 2.081 | 2.028 | 2.048 | 2.027 | 2.027 | 2.025 | 2.072 | 2.029 | 2.029 | 2.024 | |||||||||||
| B2PLYP | 1.932 | 2.096 | 2.073 | 2.103 | 2.057 | 2.057 | 2.054 | 2.021 | 2.021 | 2.039 | 2.026 | 2.052 | 2.065 | 2.042 | 2.062 | 2.030 | 2.027 | 2.029 | 2.060 | 2.025 | 2.052 | 2.030 | |||
| B2PLYP=FULL | 1.932 | 2.088 | 2.073 | 2.102 | 2.059 | 2.056 | 2.057 | 2.019 | 2.019 | 2.034 | 2.021 | 2.052 | 2.065 | 2.023 | 2.051 | 2.024 | 2.022 | 2.023 | 2.058 | 2.022 | 2.039 | 2.022 | |||
| B2PLYP=FULLultrafine | 1.931 | 2.096 | 2.073 | 2.102 | 2.055 | 2.055 | 2.052 | 2.019 | 2.019 | 2.034 | 2.021 | 2.052 | 2.065 | 2.023 | 2.051 | 2.023 | 2.022 | 2.023 | 2.039 | 2.022 | |||||
| Configuration interaction | CID | 2.120 | 2.089 | 2.131 | 2.066 | 2.021 | 2.036 | 2.081 | 2.038 | 2.038 | 2.042 | 2.072 | 2.036 | 2.072 | 2.042 | ||||||||||
| CID=FULL | 2.025 | ||||||||||||||||||||||||
| CISD | 2.121 | 2.089 | 2.132 | 2.067 | 2.022 | 2.037 | 2.081 | 2.038 | 2.038 | 2.042 | 2.072 | 2.037 | 2.072 | 2.042 | |||||||||||
| 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-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.123 | 2.091 | 2.134 | 2.068 | 2.069 | 2.061 | 2.022 | 2.022 | 2.054 | 2.039 | 2.062 | 2.083 | 2.040 | 2.085 | 2.045 | 2.040 | 2.045 | 2.074 | 2.038 | 2.076 | 2.045 | |||
| QCISD(T) | 2.070 | 2.023 | 2.041 | 2.063 | 2.084 | 2.042 | 2.087 | 2.048 | 2.041 | 2.048 | 2.075 | 2.040 | 2.078 | 2.048 | |||||||||||
| QCISD(T)=FULL | 2.066 | 2.058 | 2.027 | 2.081 | 2.028 | 2.021 | 2.048 | 2.026 | 2.019 | 2.027 | 2.025 | 2.072 | 2.029 | 2.029 | 2.023 | ||||||||||
| QCISD(TQ) | 2.070 | 2.063 | 2.083 | 2.041 | 2.039 | 2.087 | 2.048 | 2.042 | |||||||||||||||||
| QCISD(TQ)=FULL | 2.065 | 2.057 | 2.081 | 2.028 | 2.021 | 2.048 | 2.026 | dnf | |||||||||||||||||
| Coupled Cluster | CCD | 2.121 | 2.089 | 2.132 | 2.069 | 2.067 | 2.060 | 2.020 | 2.021 | 2.053 | 2.038 | 2.061 | 2.081 | 2.040 | 2.084 | 2.045 | 2.039 | 2.044 | 2.072 | 2.038 | 2.075 | 2.044 | |||
| CCSD | 2.068 | 2.068 | 2.062 | 2.022 | 2.022 | 2.053 | 2.039 | 2.062 | 2.082 | 2.040 | 2.037 | 2.085 | 2.045 | 2.040 | 2.040 | 2.045 | 2.074 | 2.038 | 2.075 | 2.045 | |||||
| CCSD=FULL | 2.064 | 2.034 | 2.025 | 2.061 | 2.081 | 2.026 | 2.020 | 2.045 | 2.024 | 2.017 | 2.026 | 2.023 | 2.071 | 2.028 | 2.026 | 2.021 | |||||||||
| CCSD(T) | 2.070 | 2.070 | 2.064 | 2.022 | 2.022 | 2.054 | 2.041 | 2.063 | 2.084 | 2.042 | 2.040 | 2.087 | 2.048 | 2.043 | 2.041 | 2.047 | 2.075 | 2.039 | 2.078 | 2.048 | |||||
| CCSD(T)=FULL | 2.065 | 2.027 | 2.062 | 2.081 | 2.028 | 2.021 | 2.048 | 2.026 | 2.019 | 2.027 | 2.025 | 2.072 | 2.029 | 2.029 | 2.023 | ||||||||||
| 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-pV(T+d)Z | cc-pCVDZ | 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 | 2.163 | 2.106 | 2.061 | 2.026 | 2.103 | 2.108 | 2.035 | ||
| density functional | BLYP | 2.028 | ||||||||
| B1B95 | 2.159 | 2.105 | 2.019 | |||||||
| B3LYP | 2.161 | 2.108 | 2.068 | 2.034 | 2.087 | 2.091 | 2.019 | |||
| B3LYPultrafine | 2.019 | |||||||||
| B3PW91 | 2.023 | |||||||||
| mPW1PW91 | 2.019 | |||||||||
| M06-2X | 2.019 | |||||||||
| PBEPBE | 2.023 | |||||||||
| PBEPBEultrafine | 2.023 | |||||||||
| PBE1PBE | 2.016 | |||||||||
| HSEh1PBE | 2.018 | |||||||||
| TPSSh | 2.022 | |||||||||
| wB97X-D | 2.161 | 2.107 | 2.066 | 2.033 | 2.114 | 2.116 | 2.040 | |||
| B97D3 | 2.044 | |||||||||
| Moller Plesset perturbation | MP2 | 2.175 | 2.108 | 2.075 | 2.018 | 2.106 | 2.115 | 2.039 | ||
| MP2=FULL | 2.030 | |||||||||
| MP3 | 2.036 | |||||||||
| MP3=FULL | 2.028 | |||||||||
| MP4 | 2.038 | |||||||||
| MP4=FULL | 2.029 | |||||||||
| B2PLYP | 2.023 | |||||||||
| B2PLYP=FULL | 2.020 | |||||||||
| B2PLYP=FULLultrafine | 2.020 | |||||||||
| Configuration interaction | CID | 2.035 | ||||||||
| CISD | 2.035 | |||||||||
| Quadratic configuration interaction | QCISD | 2.037 | ||||||||
| QCISD(T) | 2.038 | |||||||||
| QCISD(T)=FULL | 2.029 | |||||||||
| Coupled Cluster | CCD | 2.036 | ||||||||
| CCSD | 2.036 | |||||||||
| CCSD=FULL | 2.028 | |||||||||
| CCSD(T) | 2.038 | |||||||||
| CCSD(T)=FULL | 2.029 |