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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 3.079 Å
| Display Options |
|---|
| semi-empirical | AM1 | dnf |
|---|---|---|
| PM3 | 2.782 | |
| PM6 | 4.750 | |
| composite | G2 | 3.189 |
| G3 | 3.189 | |
| G3B3 | 3.038 | |
| G3MP2 | 3.189 | |
| G4 | 3.015 | |
| CBS-Q | 3.189 |
| 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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.359 | 3.229 | 3.216 | 3.189 | 3.189 | 3.189 | 3.191 | 3.194 | 3.194 | 3.189 | 3.194 | 3.194 | 3.213 | 3.203 | 3.193 | 3.194 | 3.198 | 3.194 | 3.194 | 3.195 | 3.195 | 3.195 | 3.198 | 3.194 |
| ROHF | 3.195 | ||||||||||||||||||||||||
| density functional | LSDA | 2.374 | 3.051 | 2.177 | 2.980 | 2.970 | 2.970 | 2.969 | 2.983 | 2.983 | 2.899 | 2.967 | 2.967 | 3.015 | 2.978 | 2.972 | 2.967 | 2.970 | 2.967 | 2.964 | 2.991 | 2.983 | 2.982 | ||
| BLYP | 2.406 | 3.076 | 2.249 | 3.054 | 3.048 | 3.048 | 3.047 | 3.064 | 3.064 | 3.020 | 3.047 | 3.047 | 3.085 | 3.052 | 3.050 | 3.048 | 3.047 | 3.046 | 3.044 | 3.066 | 3.064 | 3.062 | 3.046 | 3.051 | |
| B1B95 | 2.377 | dnf | dnf | 3.057 | 3.056 | 3.056 | 3.055 | 3.070 | 3.070 | 3.035 | 3.061 | 3.062 | 3.095 | 3.068 | 3.066 | 3.061 | 3.066 | 3.065 | 3.056 | 3.074 | 3.071 | 3.071 | 3.066 | 3.065 | |
| B3LYP | 2.388 | 3.071 | 2.270 | 3.043 | 3.038 | 3.038 | 3.038 | 3.051 | 3.051 | 3.015 | 3.039 | 3.039 | 3.072 | 3.044 | 3.043 | 3.039 | 3.041 | 3.040 | 3.037 | 3.053 | 3.051 | 3.050 | 3.041 | 3.043 | |
| B3LYPultrafine | 2.388 | 3.071 | 2.270 | 3.043 | 3.038 | 3.038 | 3.038 | 3.051 | 3.051 | 3.015 | 3.039 | 3.039 | 3.071 | 3.044 | 3.043 | 3.040 | 3.041 | 3.040 | 3.037 | 3.052 | 3.050 | 3.050 | 3.041 | 3.043 | |
| B3PW91 | 2.387 | 3.165 | 3.085 | 3.098 | 3.097 | 3.097 | 3.096 | 3.107 | 3.107 | 3.070 | 3.098 | 3.099 | 3.130 | 3.107 | 3.104 | 3.099 | 3.106 | 3.102 | 3.094 | 3.112 | 3.109 | 3.108 | 3.105 | 3.102 | |
| mPW1PW91 | 2.382 | 3.157 | 3.063 | 3.099 | 3.097 | 3.097 | 3.097 | 3.108 | 3.108 | 3.075 | 3.100 | 3.101 | 3.131 | 3.107 | 3.105 | 3.100 | 3.106 | 3.103 | 3.096 | 3.112 | 3.109 | 3.108 | 3.106 | 3.103 | |
| M06-2X | 2.358 | 3.113 | 2.306 | 2.953 | 2.949 | 2.949 | 2.949 | 2.955 | 2.955 | 2.926 | 2.947 | 2.944 | 2.989 | 2.967 | 2.957 | 2.943 | 2.963 | 2.954 | 2.943 | 2.964 | 2.956 | 2.954 | 2.962 | 2.955 | |
| PBEPBE | 2.400 | 3.115 | 2.276 | 3.078 | 3.075 | 3.075 | 3.074 | 3.089 | 3.089 | 3.044 | 3.077 | 3.077 | 3.111 | 3.083 | 3.081 | 3.079 | 3.080 | 3.078 | 3.074 | 3.092 | 3.090 | 3.089 | 3.079 | 3.079 | |
| PBEPBEultrafine | 2.400 | 3.116 | 2.275 | 3.078 | 3.075 | 3.075 | 3.075 | 3.089 | 3.089 | 3.044 | 3.076 | 3.076 | 3.111 | 3.083 | 3.082 | 3.078 | 3.080 | 3.078 | 3.074 | 3.090 | 3.089 | 3.089 | 3.079 | 3.079 | |
| PBE1PBE | 2.381 | 2.316 | 2.316 | 3.086 | 3.083 | 3.083 | 3.083 | 3.095 | 3.095 | 3.061 | 3.086 | 3.087 | 3.115 | 3.093 | 3.090 | 3.088 | 3.091 | 3.088 | 3.085 | 3.097 | 3.095 | 3.095 | 3.091 | 3.088 | |
| HSEh1PBE | 2.381 | 3.130 | 2.312 | 3.091 | 3.089 | 3.088 | 3.088 | 3.099 | 3.099 | 3.066 | 3.090 | 3.091 | 3.120 | 3.098 | 3.095 | 3.092 | 3.096 | 3.093 | 3.090 | 3.101 | 3.099 | 3.098 | 3.096 | 3.093 | |
| TPSSh | 2.392 | 3.172 | 3.108 | 3.142 | 3.142 | 3.142 | 3.142 | 3.152 | 3.152 | 3.125 | 3.144 | 3.171 | 3.147 | 3.145 | 3.140 | 3.146 | 3.143 | 3.137 | 3.147 | 3.146 | 3.144 | ||||
| wB97X-D | 2.381 | 3.222 | 3.194 | 3.046 | 3.043 | 3.043 | 3.043 | 3.046 | 3.046 | 3.017 | 3.039 | 3.085 | 3.063 | 3.050 | 3.042 | 3.060 | 3.050 | 3.038 | 3.059 | 3.049 | |||||
| B97D3 | 2.413 | 3.219 | 3.182 | 3.166 | 3.162 | 3.162 | 3.161 | 3.174 | 3.174 | 3.137 | 3.165 | 3.205 | 3.172 | 3.175 | 3.154 | 3.170 | 3.175 | 3.139 | 3.170 | 3.174 | |||||
| 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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.370 | 3.233 | 3.197 | 3.187 | 3.169 | 3.169 | 3.171 | 3.168 | 3.168 | 3.172 | 3.177 | 3.177 | 3.226 | 3.205 | 3.177 | 3.176 | 3.200 | 3.177 | 3.177 | 3.189 | 3.178 | 3.178 | 3.199 | 3.178 |
| MP2=FULL | 2.360 | 3.232 | 3.185 | 3.184 | 3.153 | 3.153 | 3.153 | 3.119 | 3.119 | 2.995 | 3.054 | 3.054 | 3.205 | 3.209 | 3.081 | 2.965 | 3.189 | 3.064 | dnf | 3.151 | 3.083 | 3.077 | 3.187 | 3.079 | |
| ROMP2 | 3.178 | ||||||||||||||||||||||||
| MP3 | 15.787 | 3.227 | 3.183 | 3.178 | 3.159 | 3.159 | 3.161 | 3.159 | 3.159 | 3.163 | 3.174 | 3.174 | 3.226 | 3.198 | 3.171 | 3.172 | 3.195 | 3.172 | 3.172 | 3.182 | 3.172 | 3.172 | |||
| MP3=FULL | 3.170 | 3.170 | 3.082 | ||||||||||||||||||||||
| MP4 | 3.226 | 3.182 | 3.176 | 3.159 | 3.159 | 3.160 | 3.160 | 3.159 | 3.165 | 3.177 | 3.177 | 3.226 | 3.199 | 3.175 | 3.175 | 3.197 | 3.175 | 3.175 | 3.182 | 3.175 | 3.176 | ||||
| MP4=FULL | 6.007 | 3.225 | 3.170 | 3.174 | 3.142 | 3.142 | 3.143 | 3.109 | 3.109 | 2.970 | 3.053 | 3.053 | 3.208 | 3.204 | 3.071 | 2.958 | 3.186 | 3.053 | 1.954 | 3.152 | 3.088 | 3.081 | |||
| B2PLYP | 2.378 | 3.117 | 2.322 | 3.088 | 3.080 | 3.080 | 3.080 | 3.087 | 3.087 | 3.068 | 3.082 | 3.082 | 3.118 | 3.094 | 3.084 | 3.083 | 3.092 | 3.084 | 3.082 | 3.088 | 3.092 | 3.085 | |||
| B2PLYP=FULL | 2.375 | 3.117 | 2.293 | 3.087 | 3.075 | 3.075 | 3.075 | 3.069 | 3.069 | 3.010 | 3.041 | 3.112 | 3.095 | 3.054 | 3.087 | 3.046 | 3.058 | 3.055 | 3.088 | 3.052 | |||||
| B2PLYP=FULLultrafine | 2.375 | 3.117 | 2.293 | 3.087 | 3.075 | 3.075 | 3.075 | 3.069 | 3.069 | 3.010 | 3.041 | 3.112 | 3.096 | 3.053 | 3.088 | 3.046 | 3.088 | 3.052 | |||||||
| Configuration interaction | CID | 2.379 | 3.225 | 3.181 | 3.176 | 3.159 | 3.159 | 3.160 | 3.158 | 3.158 | 3.167 | 3.180 | 3.180 | 3.226 | 3.201 | 3.177 | 3.177 | 3.200 | 3.177 | 3.177 | 3.184 | 3.178 | 3.177 | 3.200 | 3.177 |
| CISD | 2.381 | 3.239 | 3.190 | 3.190 | 3.164 | 3.166 | 3.165 | 3.165 | 3.168 | 3.182 | 3.181 | 3.242 | 3.204 | 3.178 | 3.177 | 3.203 | 3.178 | 3.177 | 3.189 | 3.178 | 3.178 | 3.203 | 3.178 | ||
| 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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.381 | 3.239 | 3.190 | 3.190 | 3.164 | 3.164 | 3.166 | 3.165 | 3.165 | 3.168 | 3.182 | 3.181 | 3.242 | 3.205 | 3.178 | 3.177 | 3.203 | 3.178 | 3.177 | 3.189 | 3.178 | 3.178 | 3.203 | 3.178 |
| QCISD(T) | 2.381 | 3.239 | 3.190 | 3.189 | 3.164 | 3.164 | 3.166 | 3.165 | 3.165 | 3.168 | 3.181 | 3.181 | 3.243 | 3.205 | 3.178 | 3.177 | 3.203 | 3.178 | 3.177 | 3.187 | 3.178 | 3.178 | 3.203 | 3.178 | |
| QCISD(T)=FULL | 3.150 | 3.150 | 3.065 | 3.212 | 3.075 | 2.961 | 3.193 | 3.056 | 1.953 | 3.092 | 3.192 | 3.071 | |||||||||||||
| QCISD(TQ) | 2.381 | dnf | 3.165 | dnf | dnf | 3.181 | 3.177 | dnf | dnf | dnf | |||||||||||||||
| Coupled Cluster | CCD | 2.379 | 3.225 | 3.181 | 3.176 | 3.158 | 3.158 | 3.160 | 3.158 | 3.158 | 3.167 | 3.180 | 3.179 | 3.225 | 3.201 | 3.177 | 3.177 | 3.200 | 3.177 | 3.177 | 3.184 | 3.178 | 3.177 | 3.200 | 3.177 |
| CCSD | 2.381 | 3.239 | 3.190 | 3.189 | 3.164 | 3.164 | 3.166 | 3.165 | 3.165 | 3.168 | 3.182 | 3.181 | 3.242 | 3.205 | 3.178 | 3.177 | 3.203 | 3.178 | 3.178 | 3.189 | 3.178 | 3.178 | 3.203 | 3.178 | |
| CCSD=FULL | 2.366 | 3.238 | 3.181 | 3.188 | 3.149 | 3.149 | 3.150 | 3.123 | 3.123 | 2.981 | 3.070 | 3.070 | 3.229 | 3.211 | 3.078 | 2.965 | 3.193 | 3.060 | dnf | 3.162 | 3.096 | 3.192 | 3.075 | ||
| CCSD(T) | 2.381 | 3.239 | 3.190 | 3.189 | 3.164 | 3.164 | 3.167 | 3.165 | 3.165 | 3.168 | 3.181 | 3.181 | 3.243 | 3.205 | 3.178 | 3.177 | 3.204 | 3.178 | 3.178 | 3.187 | 3.178 | 3.178 | 3.203 | 3.178 | |
| CCSD(T)=FULL | 2.367 | 3.238 | 3.181 | 3.188 | 3.150 | 3.150 | 3.150 | 3.119 | 3.119 | 2.975 | 3.065 | 3.066 | 3.231 | 3.212 | 3.075 | 2.961 | 3.193 | 3.056 | 1.954 | 3.161 | 3.099 | 3.092 | 3.192 | 3.072 | |
| 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-pCVDZ | cc-pCVTZ | 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 | 3.404 | 3.418 | 3.204 | 3.204 | 3.303 | 3.189 | 3.203 | ||
| density functional | LSDA | 3.395 | 3.402 | 3.192 | 3.192 | 3.295 | 2.980 | |||
| BLYP | 3.394 | 3.393 | 3.180 | 3.174 | 3.286 | 3.054 | 3.063 | |||
| B1B95 | 3.382 | 3.387 | 3.174 | 3.170 | 3.277 | 3.057 | 3.080 | |||
| B3LYP | 3.377 | 3.380 | 3.168 | 3.164 | 3.272 | 3.043 | 3.054 | |||
| B3LYPultrafine | 3.377 | 3.380 | 3.168 | 3.164 | 3.272 | 3.043 | 3.054 | |||
| B3PW91 | 3.369 | 3.378 | 3.171 | 3.170 | 3.266 | 3.099 | 3.115 | |||
| mPW1PW91 | 3.374 | 3.385 | 3.175 | 3.175 | 3.272 | 3.100 | 3.116 | |||
| M06-2X | 3.387 | 3.401 | 3.191 | 3.191 | 3.288 | 2.953 | 2.971 | |||
| PBEPBE | 3.391 | 3.398 | 3.188 | 3.186 | 3.289 | 3.079 | 3.093 | |||
| PBEPBEultrafine | 3.391 | 3.398 | 3.188 | 3.186 | 3.289 | 3.078 | 3.093 | |||
| PBE1PBE | 3.380 | 3.391 | 3.181 | 3.182 | 3.279 | 3.086 | 3.100 | |||
| HSEh1PBE | 3.384 | 3.394 | 3.184 | 3.183 | 3.283 | 3.091 | 3.106 | |||
| TPSSh | 3.157 | |||||||||
| wB97X-D | 3.288 | 3.304 | 3.084 | 3.084 | 3.182 | 3.046 | 3.065 | |||
| B97D3 | 3.185 | |||||||||
| Moller Plesset perturbation | MP2 | 3.438 | 3.404 | 3.213 | 3.185 | 3.314 | 3.187 | 3.189 | ||
| MP2=FULL | 3.438 | 3.404 | 3.213 | 3.185 | 3.314 | 3.184 | 3.090 | |||
| MP3 | 3.452 | 3.396 | 3.212 | 3.175 | 3.310 | 3.178 | ||||
| MP4 | 3.463 | 3.398 | 3.213 | 3.175 | 3.311 | 3.176 | ||||
| MP4=FULL | 3.463 | 3.398 | 3.213 | 3.175 | 3.311 | 3.174 | ||||
| B2PLYP | 3.411 | 3.396 | 3.190 | 3.177 | 3.293 | 3.088 | 3.095 | |||
| B2PLYP=FULL | 3.063 | |||||||||
| B2PLYP=FULLultrafine | 3.063 | |||||||||
| Configuration interaction | CID | 3.484 | 3.400 | 3.214 | 3.175 | 3.318 | 3.176 | 3.185 | ||
| CISD | 3.503 | 3.413 | 3.230 | 3.182 | 3.333 | 3.189 | 3.189 | |||
| Quadratic configuration interaction | QCISD | 3.503 | 3.413 | 3.230 | 3.182 | 3.333 | 3.189 | 3.189 | ||
| QCISD(T) | 3.503 | 3.413 | 3.230 | 3.182 | 3.333 | 3.189 | 3.188 | |||
| QCISD(T)=FULL | 3.104 | |||||||||
| QCISD(TQ) | dnf | dnf | dnf | dnf | dnf | dnf | ||||
| Coupled Cluster | CCD | 3.484 | 3.400 | 3.214 | 3.175 | 3.318 | 3.176 | 3.185 | ||
| CCSD | 3.503 | 3.413 | 3.230 | 3.182 | 3.333 | 3.189 | 3.189 | |||
| CCSD=FULL | 3.503 | 3.413 | 3.230 | 3.182 | 3.333 | 3.188 | 3.105 | |||
| CCSD(T) | 3.503 | 3.413 | 3.230 | 3.182 | 3.333 | 3.189 | 3.188 | |||
| CCSD(T)=FULL | 3.503 | 3.413 | 3.230 | 3.182 | 3.333 | 3.188 | 3.105 |