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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 1.988 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.918 |
|---|---|---|
| PM3 | 2.035 | |
| PM6 | 1.980 | |
| composite | G2 | 1.989 |
| G3 | 1.989 | |
| G3B3 | 2.019 | |
| G3MP2 | 1.989 | |
| G4 | 2.006 | |
| CBS-Q | 1.989 |
| 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) | 6-311+G(3df,2pd) | 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-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.063 | 2.193 | 1.996 | 2.157 | 1.989 | 1.989 | 1.993 | 2.002 | 2.002 | 1.980 | 1.974 | 1.974 | 2.005 | 2.007 | 1.984 | 1.978 | 2.006 | 1.984 | 1.978 | 1.990 | 1.976 | 2.003 | 1.976 | 1.973 | 1.976 | 2.010 | 2.007 | 1.984 |
| density functional | LSDA | 2.105 | 2.013 | 2.013 | 2.178 | 2.014 | 2.014 | 2.017 | 2.028 | 2.028 | 1.984 | 1.977 | 1.977 | 2.023 | 2.018 | 1.991 | 1.985 | 2.015 | 1.992 | 1.985 | 1.993 | 2.013 | 1.979 | 1.975 | 1.980 | 2.015 | 1.992 | ||
| BLYP | 2.149 | 2.261 | 2.083 | 2.236 | 2.036 | 2.079 | 2.083 | 2.095 | 2.095 | 2.047 | 2.041 | 2.041 | 2.088 | 2.083 | 2.056 | 2.049 | 2.079 | 2.056 | 2.048 | 2.027 | 2.078 | 2.043 | 2.039 | 2.043 | 2.079 | 2.056 | |||
| B1B95 | 2.099 | 2.011 | 2.011 | 2.175 | 2.009 | 2.009 | 2.012 | 2.022 | 2.022 | 1.986 | 1.980 | 1.980 | 2.019 | 2.016 | 1.991 | 1.986 | 2.014 | 1.992 | 1.985 | 1.994 | 1.984 | 2.012 | 1.981 | 1.978 | 1.982 | 2.015 | 1.992 | ||
| B3LYP | 2.121 | 2.232 | 2.046 | 2.204 | 2.043 | 2.043 | 2.046 | 2.057 | 2.057 | 2.017 | 2.011 | 2.011 | 2.053 | 2.050 | 2.024 | 2.017 | 2.047 | 2.024 | 2.017 | 2.012 | 2.012 | 2.046 | 2.012 | 2.009 | 2.013 | 2.050 | 2.047 | 2.024 | |
| B3LYPultrafine | 2.119 | 2.233 | 2.045 | 2.204 | 2.042 | 2.042 | 2.044 | 2.056 | 2.056 | 2.016 | 2.010 | 2.010 | 2.052 | 2.048 | 2.023 | 2.017 | 2.045 | 2.009 | 2.016 | 2.011 | dnf | dnf | dnf | 2.013 | 2.046 | 2.023 | |||
| B3PW91 | 2.109 | 2.216 | 2.024 | 2.186 | 2.021 | 2.021 | 2.023 | 2.033 | 2.033 | 1.996 | 1.989 | 1.989 | 2.030 | 2.028 | 2.002 | 1.996 | 2.025 | 2.002 | 1.996 | 2.000 | 2.023 | 1.990 | 1.988 | 1.992 | 2.026 | 2.002 | |||
| mPW1PW91 | 2.101 | 2.209 | 2.015 | 2.177 | 2.012 | 2.012 | 2.015 | 2.024 | 2.024 | 1.989 | 1.982 | 1.982 | 2.022 | 2.020 | 1.995 | 1.989 | 2.018 | 1.995 | 1.989 | 1.996 | 2.016 | 1.984 | 1.981 | 1.985 | 2.018 | 1.995 | |||
| M06-2X | 2.091 | 2.198 | 2.014 | 2.169 | 2.013 | 2.013 | 2.015 | 2.024 | 2.024 | 1.992 | 1.984 | 1.986 | 2.022 | 2.022 | 1.996 | 1.991 | 2.020 | 1.997 | 1.991 | 1.999 | 2.017 | 1.986 | 1.983 | 1.987 | 2.020 | 1.996 | |||
| PBEPBE | 2.127 | 2.236 | 2.046 | 2.208 | 2.043 | 2.043 | 2.046 | 2.057 | 2.057 | 2.012 | 2.006 | 2.006 | 2.051 | 2.046 | 2.020 | 2.014 | 2.043 | 2.020 | 2.013 | 2.009 | 2.007 | 2.042 | 2.007 | 2.004 | 2.009 | 2.022 | 2.044 | 2.020 | |
| PBEPBEultrafine | 2.125 | 2.237 | 2.044 | 2.208 | 2.041 | 2.041 | 2.045 | 2.056 | 2.056 | 2.012 | 2.005 | 2.005 | 2.050 | 2.045 | 2.019 | 2.013 | 2.041 | 2.019 | 2.012 | 2.008 | dnf | dnf | dnf | 2.009 | 2.042 | 2.019 | |||
| PBE1PBE | 2.098 | 2.012 | 2.012 | 2.176 | 2.010 | 2.010 | 2.012 | 2.022 | 2.022 | 1.987 | 1.980 | 1.980 | 2.019 | 2.017 | 1.992 | 1.987 | 2.015 | 1.993 | 1.987 | 1.994 | 2.013 | 1.981 | 1.978 | 1.982 | 2.016 | 1.993 | |||
| HSEh1PBE | 2.100 | 2.211 | 2.015 | 2.180 | 2.013 | 2.013 | 2.015 | 2.025 | 2.025 | 1.989 | 1.982 | 1.982 | 2.022 | 2.020 | 1.995 | 1.989 | 2.017 | 1.995 | 1.988 | 1.996 | 2.015 | 1.984 | 1.980 | 1.985 | 2.018 | 1.995 | |||
| TPSSh | 2.225 | 2.037 | 2.196 | 2.013 | 2.032 | 2.014 | 2.043 | 1.999 | 2.040 | 2.038 | 2.002 | 2.035 | 2.011 | 2.033 | 1.999 | 1.995 | 2.000 | 2.036 | 2.011 | ||||||||||
| wB97X-D | 2.004 | 2.003 | 2.004 | 2.010 | 2.011 | 2.004 | 1.995 | 1.995 | 2.017 | 1.989 | 1.985 | 2.020 | 1.998 | ||||||||||||||||
| B97D3 | 2.247 | 2.054 | 2.057 | 2.068 | 2.014 | 2.062 | 2.029 | 2.029 | 2.053 | 2.015 | 2.011 | 2.054 | 2.028 | ||||||||||||||||
| 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) | 6-311+G(3df,2pd) | 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-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.094 | 2.257 | 2.018 | 2.229 | 2.005 | 2.015 | 2.018 | 2.012 | 2.028 | 1.994 | 1.985 | 1.985 | 2.027 | 2.030 | 1.997 | 1.985 | 2.039 | 1.999 | 1.985 | 2.003 | 1.988 | 2.024 | 1.987 | 1.978 | 1.989 | 2.023 | 2.040 | 1.998 |
| MP2=FULL | 2.093 | 2.257 | 2.018 | 2.230 | 2.015 | 2.015 | 2.018 | 2.028 | 2.028 | 1.989 | 1.980 | 1.980 | 2.026 | 2.030 | 1.993 | 1.982 | 2.039 | 1.992 | 1.981 | 2.002 | 1.981 | 2.023 | 1.983 | 1.973 | 1.985 | 2.022 | 2.040 | 1.991 | |
| MP3 | 2.113 | 2.269 | 2.029 | 2.243 | 2.026 | 2.026 | 2.010 | 2.037 | 2.037 | 2.007 | 1.997 | 1.997 | 2.037 | 2.042 | 2.009 | 1.996 | 2.051 | 2.011 | 1.996 | 2.009 | 2.036 | 1.999 | 1.989 | 2.001 | 2.052 | 2.010 | |||
| MP3=FULL | 2.010 | 2.012 | 2.037 | 2.042 | 2.005 | 2.035 | 1.997 | 1.985 | 1.998 | 2.052 | 2.003 | ||||||||||||||||||
| MP4 | 2.123 | 2.285 | 2.041 | 2.258 | 2.035 | 2.035 | 2.039 | 2.049 | 2.050 | 2.012 | 2.004 | 2.004 | 2.047 | 2.051 | 2.016 | 2.002 | 2.059 | 2.018 | 2.002 | 2.032 | 2.008 | 2.060 | 2.017 | ||||||
| MP4=FULL | 2.123 | 2.285 | 2.041 | 2.259 | 2.035 | 2.035 | 2.039 | 2.049 | 2.049 | 2.006 | 1.999 | 1.999 | 2.046 | 2.050 | 2.011 | 1.998 | 2.059 | 2.011 | 1.998 | 2.004 | 2.060 | 2.010 | |||||||
| B2PLYP | 2.107 | 2.240 | 2.033 | 2.211 | 2.030 | 2.030 | 2.033 | 2.044 | 2.044 | 2.007 | 2.000 | 2.000 | 2.041 | 2.040 | 2.003 | 2.005 | 2.042 | 2.014 | 2.004 | 2.007 | 2.036 | 2.002 | 1.996 | 2.003 | 2.042 | 2.013 | |||
| B2PLYP=FULL | 2.107 | 2.240 | 2.033 | 2.212 | 2.030 | 2.030 | 2.033 | 2.044 | 2.044 | 2.005 | 2.041 | 2.040 | 2.011 | 2.042 | 2.011 | 2.035 | 2.001 | 1.995 | 2.002 | 2.042 | 2.011 | ||||||||
| B2PLYP=FULLultrafine | 2.029 | 2.039 | 2.011 | 2.011 | dnf | dnf | dnf | 2.042 | 2.011 | ||||||||||||||||||||
| Configuration interaction | CID | 2.129 | 2.265 | 2.018 | 2.239 | 2.014 | 2.014 | 2.017 | 2.025 | 2.025 | 1.993 | 1.983 | 1.983 | 2.026 | 2.031 | 1.995 | 1.982 | 2.035 | 1.995 | 1.982 | 2.025 | 1.986 | 1.975 | 1.986 | 2.035 | 1.995 | |||
| CISD | 2.130 | 2.271 | 2.020 | 2.245 | 2.016 | 2.019 | 2.027 | 2.027 | 1.994 | 1.984 | 1.984 | 2.028 | 2.033 | 1.996 | 1.983 | 2.036 | 1.996 | 1.982 | 2.027 | 1.987 | 1.976 | 1.987 | 2.037 | 1.996 | |||||
| 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) | 6-311+G(3df,2pd) | 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-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.130 | 2.288 | 2.034 | 2.261 | 2.029 | 2.029 | 2.033 | 2.041 | 2.041 | 2.007 | 1.997 | 1.997 | 2.041 | 2.046 | 2.010 | 1.995 | 2.052 | 2.010 | 1.995 | 2.011 | 2.000 | 2.040 | 2.000 | 1.988 | 2.001 | 2.052 | 2.010 | |
| QCISD(T) | 2.130 | 2.296 | 2.045 | 2.268 | 2.039 | 2.039 | 2.043 | 2.052 | 2.053 | 2.014 | 2.006 | 2.006 | 2.051 | 2.055 | 2.018 | 2.003 | 2.062 | 2.020 | 2.003 | 2.010 | 2.063 | 2.019 | |||||||
| QCISD(T)=FULL | 2.038 | 2.043 | 2.054 | 2.013 | 2.000 | 2.063 | 2.012 | 2.000 | 2.063 | 2.011 | |||||||||||||||||||
| QCISD(TQ) | 2.299 | 2.047 | 2.272 | 2.040 | 2.040 | 2.044 | 2.054 | 2.054 | 2.016 | 2.008 | 2.008 | 2.052 | 2.057 | 2.020 | 2.005 | 2.065 | 2.022 | 2.005 | |||||||||||
| QCISD(TQ)=FULL | 2.040 | 2.044 | 2.056 | 2.015 | 2.002 | 2.065 | 2.014 | dnf | |||||||||||||||||||||
| Coupled Cluster | CCD | 2.129 | 2.279 | 2.030 | 2.252 | 2.026 | 2.026 | 2.029 | 2.037 | 2.037 | 2.005 | 1.995 | 1.995 | 2.037 | 2.042 | 2.007 | 1.993 | 2.048 | 2.008 | 1.993 | 2.009 | 1.998 | 2.036 | 1.998 | 1.986 | 1.998 | 2.049 | 2.008 | |
| CCSD | 2.130 | 2.287 | 2.033 | 2.261 | 2.028 | 2.028 | 2.032 | 2.040 | 2.040 | 2.007 | 1.997 | 1.997 | 2.040 | 2.045 | 2.009 | 1.995 | 2.052 | 2.010 | 1.995 | 2.039 | 2.000 | 1.988 | 2.000 | 2.052 | 2.010 | ||||
| CCSD=FULL | 2.130 | 2.287 | 2.033 | 2.261 | 2.028 | 2.028 | 2.032 | 2.039 | 2.039 | 2.001 | 1.992 | 1.992 | 2.039 | 2.045 | 2.005 | 1.991 | 2.052 | 2.003 | 1.991 | 2.036 | 1.995 | 1.982 | 1.996 | 2.052 | 2.002 | ||||
| CCSD(T) | 2.130 | 2.296 | 2.045 | 2.269 | 2.038 | 2.038 | 2.043 | 2.052 | 2.052 | 2.014 | 2.006 | 2.006 | 2.050 | 2.055 | 2.018 | 2.003 | 2.062 | 2.020 | 2.003 | 2.035 | 2.008 | 2.048 | 2.008 | 2.009 | 2.063 | 2.019 | |||
| CCSD(T)=FULL | 2.130 | 2.296 | 2.045 | 2.269 | 2.038 | 2.038 | 2.043 | 2.052 | 2.052 | 2.008 | 2.001 | 2.001 | 2.049 | 2.054 | 2.013 | 2.000 | 2.062 | 2.012 | 1.999 | 2.034 | 2.002 | 2.047 | 2.004 | 2.006 | 2.063 | 2.011 | |||
| 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) | 6-311+G(3df,2pd) | 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-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 | 2.142 | 1.999 | 2.145 | 1.998 | 2.172 | 2.185 | 1.981 | ||
| density functional | LSDA | 2.191 | 2.035 | 2.192 | 2.034 | 2.212 | 2.204 | |||
| BLYP | 2.236 | 2.084 | 2.235 | 2.082 | 2.254 | 2.259 | ||||
| B1B95 | 2.185 | 2.030 | 2.181 | 2.025 | 2.205 | 2.202 | ||||
| B3LYP | 2.202 | 2.051 | 2.203 | 2.050 | 2.224 | 2.229 | 2.003 | |||
| B3LYPultrafine | 2.202 | 2.050 | 2.203 | 2.049 | 2.225 | 2.230 | ||||
| B3PW91 | 2.184 | 2.031 | 2.185 | 2.030 | 2.210 | 2.213 | ||||
| mPW1PW91 | 2.176 | 2.023 | 2.177 | 2.022 | 2.201 | 2.206 | ||||
| M06-2X | 2.169 | 2.020 | 2.171 | 2.018 | 2.188 | 2.193 | ||||
| PBEPBE | 2.208 | 2.051 | 2.208 | 2.049 | 2.230 | 2.233 | 2.000 | |||
| PBEPBEultrafine | 2.208 | 2.050 | 2.208 | 2.048 | 2.231 | 2.235 | ||||
| PBE1PBE | 2.174 | 2.020 | 2.175 | 2.019 | 2.199 | 2.204 | ||||
| HSEh1PBE | 2.177 | 2.023 | 2.179 | 2.022 | 2.202 | 2.207 | ||||
| Moller Plesset perturbation | MP2 | 2.215 | 2.023 | 2.219 | 2.023 | 2.234 | 2.246 | 1.989 | ||
| MP2=FULL | 2.215 | 2.023 | 2.219 | 2.023 | 2.234 | 2.247 | ||||
| MP3 | 2.235 | 2.036 | 2.234 | 2.035 | 2.255 | 2.259 | ||||
| MP4 | 2.249 | 2.043 | 2.248 | 2.043 | 2.271 | 2.275 | ||||
| MP4=FULL | 2.249 | 2.043 | 2.248 | 2.043 | 2.271 | 2.277 | ||||
| B2PLYP | 2.204 | 2.037 | 2.206 | 2.037 | 2.226 | 2.234 | ||||
| Configuration interaction | CID | 2.236 | 2.025 | 2.230 | 2.023 | 2.259 | 2.255 | |||
| CISD | 2.241 | 2.026 | 2.236 | 2.024 | 2.265 | 2.260 | ||||
| Quadratic configuration interaction | QCISD | 2.253 | 2.038 | 2.251 | 2.037 | 2.277 | 2.277 | |||
| QCISD(T) | 2.258 | 2.046 | 2.258 | 2.046 | 2.283 | 2.286 | ||||
| QCISD(TQ) | 2.261 | 2.048 | 2.262 | 2.047 | 2.286 | 2.288 | ||||
| Coupled Cluster | CCD | 2.245 | 2.036 | 2.243 | 2.034 | 2.269 | 2.269 | |||
| CCSD | 2.253 | 2.037 | 2.251 | 2.037 | 2.276 | 2.277 | ||||
| CCSD=FULL | 2.253 | 2.037 | 2.251 | 2.037 | 2.276 | 2.276 | ||||
| CCSD(T) | 2.258 | 2.046 | 2.258 | 2.046 | 2.283 | 2.286 | ||||
| CCSD(T)=FULL | 2.258 | 2.046 | 2.258 | 2.046 | 2.283 | 2.287 |