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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 1.139 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.139 |
|---|---|---|
| PM3 | 1.137 | |
| PM6 | 1.135 | |
| composite | G2 | 1.116 |
| G3 | 1.116 | |
| G3B3 | 1.141 | |
| G4 | 1.134 | |
| CBS-Q | 1.113 |
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.190 | 1.131 | 1.131 | 1.136 | 1.116 | 1.116 | 1.115 | 1.108 | 1.107 | 1.108 | 1.102 | 1.104 | 1.112 | 1.102 | 1.113 | 1.112 | 1.101 | 1.102 | ||
| density functional | BLYP | 1.241 | 1.176 | 1.176 | 1.178 | 1.190 | 1.161 | 1.160 | 1.152 | 1.151 | 1.154 | 1.146 | |||||||||
| B1B95 | 1.217 | 1.156 | 1.156 | 1.158 | 1.142 | 1.142 | 1.141 | 1.134 | 1.133 | 1.135 | 1.129 | 1.139 | 1.129 | 1.140 | 1.175 | ||||||
| B3LYP | 1.159 | 1.163 | 1.146 | 1.146 | 1.145 | 1.137 | 1.137 | 1.139 | 1.134 | 1.143 | 1.132 | 1.144 | 1.177 | ||||||||
| B3LYPultrafine | 1.146 | 1.145 | 1.132 | 1.129 | |||||||||||||||||
| B3PW91 | 1.219 | 1.159 | 1.159 | 1.161 | 1.144 | 1.144 | 1.143 | 1.136 | 1.135 | 1.137 | 1.142 | 1.131 | |||||||||
| mPW1PW91 | 1.215 | 1.156 | 1.156 | 1.158 | 1.141 | 1.141 | 1.140 | 1.133 | 1.132 | 1.134 | 1.138 | 1.128 | |||||||||
| M06-2X | 1.155 | 1.137 | 1.124 | ||||||||||||||||||
| PBEPBE | 1.234 | 1.174 | 1.174 | 1.175 | 1.158 | 1.157 | 1.157 | 1.150 | 1.149 | 1.152 | 1.155 | 1.145 | |||||||||
| PBEPBEultrafine | 1.158 | ||||||||||||||||||||
| PBE1PBE | 1.141 | ||||||||||||||||||||
| HSEh1PBE | 1.156 | 1.141 | 1.141 | 1.129 | |||||||||||||||||
| TPSSh | 1.182 | 1.182 | 1.180 | 1.178 | |||||||||||||||||
| wB97X-D | 1.188 | 1.179 | 1.179 | 1.176 | 1.176 | 1.179 | 1.175 | 1.176 | |||||||||||||
| B97D3 | 1.170 | 1.154 | 1.153 | 1.145 | 1.141 | 1.143 | 1.141 | 1.141 | 1.141 | ||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.208 | 1.160 | 1.160 | 1.164 | 1.174 | 1.150 | 1.150 | 1.172 | 1.141 | 1.141 | 1.138 | 1.149 | 1.137 | 1.151 | 1.171 | 1.148 | 1.135 | |||
| MP2=FULL | 1.208 | 1.160 | 1.160 | 1.164 | 1.174 | 1.150 | 1.149 | 1.141 | 1.140 | 1.139 | 1.148 | 1.168 | 1.147 | 1.134 | |||||||
| MP3 | 1.141 | 1.173 | |||||||||||||||||||
| MP3=FULL | 1.175 | 1.173 | |||||||||||||||||||
| MP4 | 1.225 | 1.178 | 1.161 | 1.152 | 1.150 | ||||||||||||||||
| B2PLYP | 1.151 | 1.176 | 1.138 | ||||||||||||||||||
| B2PLYP=FULLultrafine | 1.151 | 1.149 | 1.136 | 1.137 | 1.136 | ||||||||||||||||
| Configuration interaction | CID | 1.148 | 1.135 | 1.123 | |||||||||||||||||
| CISD | 1.154 | 1.138 | 1.126 | ||||||||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.236 | 1.174 | 1.179 | 1.154 | 1.154 | 1.153 | 1.144 | 1.143 | 1.142 | 1.151 | 1.136 | |||||||||
| QCISD(T) | 1.161 | 1.150 | |||||||||||||||||||
| Coupled Cluster | CCD | 1.208 | 1.155 | 1.161 | 1.177 | 1.143 | 1.143 | 1.133 | 1.133 | 1.132 | 1.140 | 1.127 | |||||||||
| CCSD | 1.152 | 1.140 | |||||||||||||||||||
| CCSD(T) | 1.160 | 1.149 | 1.156 | 1.143 | 1.159 | 1.144 | 1.156 | 1.141 | |||||||||||||
| CCSD(T)=FULL | 1.159 | 1.156 | 1.155 | 1.139 | |||||||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.166 | 1.142 | 1.155 | 1.119 | 1.146 | 1.145 | 1.174 | ||
| density functional | B1B95 | 1.188 | 1.169 | |||||||
| B3LYP | 1.194 | 1.173 | 1.184 | 1.153 | 1.175 | 1.175 | 1.177 | |||
| PBEPBE | 1.183 | |||||||||
| Moller Plesset perturbation | MP2 | 1.193 | 1.174 | 1.182 | 1.158 | 1.174 | 1.174 | 1.170 |