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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 2.215 Å
| Display Options |
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| semi-empirical | AM1 | dnf |
|---|---|---|
| PM3 | dnf | |
| PM6 | 1.813 | |
| composite | G2 | dnf |
| G3 | dnf | |
| G3B3 | 2.121 | |
| G4 | 2.114 | |
| CBS-Q | dnf |
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | dnf | dnf | 2.073 | dnf | 2.082 | 2.083 | 2.083 | 2.082 | 2.082 | 2.081 | 2.079 | 2.089 | 2.097 | 2.085 | 2.081 | 2.099 | 2.085 | 2.081 | 2.099 | 2.085 |
| density functional | BLYP | 2.043 | 2.187 | 2.128 | 2.206 | 2.147 | 2.148 | 2.149 | 2.143 | 2.143 | 2.138 | 2.136 | 2.147 | 2.157 | 2.141 | 2.158 | 2.141 | 2.158 | 2.141 | ||
| B1B95 | 2.005 | 2.092 | 2.092 | 2.164 | 2.104 | 2.104 | 2.104 | 2.102 | 2.101 | 2.101 | 2.099 | 2.108 | 2.117 | 2.104 | 2.118 | 2.104 | 2.118 | 2.104 | |||
| B3LYP | 2.019 | dnf | 2.105 | 2.182 | 2.121 | 2.122 | 2.122 | 2.118 | 2.118 | 2.114 | 2.112 | 2.122 | 2.132 | 2.117 | 2.112 | 2.133 | 2.117 | 2.112 | 2.133 | 2.117 | |
| B3LYPultrafine | dnf | 2.121 | 2.122 | 2.122 | 2.118 | 2.114 | 2.112 | 2.122 | 2.132 | 2.117 | 2.133 | 2.117 | 2.133 | 2.117 | |||||||
| B3PW91 | 2.013 | 2.161 | 2.100 | 2.173 | 2.113 | 2.113 | 2.113 | 2.110 | 2.110 | 2.107 | 2.105 | 2.115 | 2.125 | 2.111 | 2.125 | 2.110 | 2.125 | 2.110 | |||
| mPW1PW91 | 2.007 | 2.157 | 2.096 | 2.168 | 2.107 | 2.107 | 2.108 | 2.105 | 2.105 | 2.102 | 2.101 | 2.111 | 2.120 | 2.106 | 2.120 | 2.106 | 2.120 | 2.106 | |||
| M06-2X | 1.998 | 2.148 | 2.089 | 2.166 | 2.107 | 2.107 | 2.107 | 2.103 | 2.103 | 2.104 | 2.102 | 2.110 | 2.120 | 2.106 | 2.121 | 2.106 | 2.121 | 2.106 | |||
| PBEPBE | 2.031 | 2.177 | 2.119 | 2.191 | 2.133 | 2.134 | 2.134 | 2.131 | 2.130 | 2.127 | 2.125 | 2.135 | 2.145 | 2.130 | 2.145 | 2.130 | 2.145 | 2.130 | |||
| PBEPBEultrafine | 2.177 | 2.133 | 2.134 | 2.134 | 2.131 | 2.127 | 2.125 | 2.135 | 2.145 | 2.130 | 2.145 | 2.130 | 2.145 | 2.130 | |||||||
| PBE1PBE | 2.006 | 2.096 | 2.096 | 2.169 | 2.108 | 2.108 | 2.108 | 2.106 | 2.105 | 2.103 | 2.102 | 2.111 | 2.120 | 2.107 | 2.121 | 2.107 | 2.121 | 2.107 | |||
| HSEh1PBE | 2.007 | 2.159 | 2.097 | 2.171 | 2.109 | 2.110 | 2.110 | 2.107 | 2.106 | 2.104 | 2.102 | 2.112 | 2.122 | 2.108 | 2.122 | 2.108 | 2.122 | 2.108 | |||
| TPSSh | 2.018 | 2.169 | 2.106 | 2.178 | 2.115 | 2.116 | 2.116 | 2.114 | 2.113 | 2.111 | 2.109 | 2.120 | 2.129 | 2.114 | 2.109 | 2.130 | 2.114 | 2.109 | 2.130 | 2.114 | |
| wB97X-D | 1.998 | dnf | 2.085 | dnf | 2.095 | 2.096 | 2.096 | 2.093 | 2.092 | 2.091 | 2.089 | 2.099 | 2.108 | 2.094 | 2.089 | 2.109 | 2.094 | 2.089 | 2.109 | 2.094 | |
| B97D3 | 2.038 | 2.182 | 2.122 | 2.197 | 2.134 | 2.134 | 2.135 | 2.131 | 2.131 | 2.127 | 2.125 | 2.136 | 2.146 | 2.130 | 2.125 | 2.146 | 2.130 | 2.125 | 2.146 | 2.130 | |
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.033 | 2.209 | 2.107 | 2.224 | 2.124 | 2.125 | 2.125 | 2.118 | 2.119 | 2.125 | 2.122 | 2.134 | 2.150 | 2.128 | 2.119 | 2.156 | 2.129 | 2.119 | 2.156 | 2.129 |
| MP2=FULL | 2.033 | 2.209 | 2.103 | 2.223 | 2.120 | 2.121 | 2.121 | 2.117 | 2.118 | 2.109 | 2.116 | 2.134 | 2.146 | 2.113 | 2.106 | 2.151 | 2.107 | 2.105 | 2.151 | 2.107 | |
| B2PLYP | 2.024 | 2.184 | 2.106 | 2.199 | 2.123 | 2.124 | 2.124 | 2.119 | 2.119 | 2.119 | 2.116 | 2.127 | 2.140 | 2.122 | 2.142 | 2.123 | 2.142 | 2.123 | |||
| B2PLYP=FULL | 2.024 | 2.184 | 2.105 | 2.199 | 2.122 | 2.122 | 2.122 | 2.119 | 2.119 | 2.114 | 2.115 | 2.127 | 2.138 | 2.118 | 2.141 | 2.116 | 2.140 | 2.116 | |||
| B2PLYP=FULLultrafine | 2.024 | 2.184 | 2.105 | 2.199 | 2.122 | 2.122 | 2.122 | 2.119 | 2.119 | 2.114 | 2.115 | 2.127 | 2.138 | 2.118 | 2.141 | 2.116 | 2.140 | 2.116 | |||
| Configuration interaction | CID | dnf | 2.091 | dnf | 2.106 | 2.101 | 2.098 | 2.130 | 2.103 | 2.133 | 2.104 | ||||||||||
| CISD | dnf | 2.094 | dnf | 2.109 | 2.104 | 2.100 | 2.132 | 2.105 | 2.135 | 2.106 | |||||||||||
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | dnf | 2.107 | dnf | 2.125 | 2.126 | 2.126 | 2.119 | 2.119 | 2.121 | 2.117 | 2.134 | 2.150 | 2.121 | 2.154 | 2.122 | 2.154 | 2.122 | |||
| QCISD(T) | 2.136 | 2.130 | 2.131 | 2.147 | 2.165 | 2.135 | 2.170 | dnf | 2.170 | 2.137 | |||||||||||
| QCISD(T)=FULL | 2.132 | 2.133 | 2.124 | 2.160 | 2.121 | 2.112 | 2.164 | 2.114 | dnf | 2.164 | 2.114 | ||||||||||
| Coupled Cluster | CCD | dnf | 2.102 | dnf | 2.118 | 2.119 | 2.120 | 2.113 | 2.114 | 2.115 | 2.111 | 2.128 | 2.145 | 2.116 | 2.149 | 2.117 | 2.149 | 2.117 | |||
| CCSD | 2.122 | 2.123 | 2.123 | 2.117 | 2.117 | 2.119 | 2.115 | 2.132 | 2.148 | 2.119 | 2.109 | 2.152 | 2.120 | 2.109 | 2.152 | 2.120 | |||||
| CCSD=FULL | 2.118 | 2.102 | 2.109 | 2.131 | 2.144 | 2.106 | 2.096 | 2.147 | 2.098 | dnf | 2.147 | 2.098 | |||||||||
| CCSD(T) | 2.134 | 2.135 | 2.136 | 2.129 | 2.129 | 2.133 | 2.129 | 2.146 | 2.163 | 2.134 | 2.123 | 2.168 | 2.135 | 2.124 | 2.169 | 2.136 | |||||
| CCSD(T)=FULL | 2.130 | 2.124 | 2.146 | 2.159 | 2.121 | 2.111 | 2.163 | 2.113 | dnf | 2.163 | 2.113 | ||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | dnf | 2.108 | dnf | 2.094 | dnf | dnf | 2.079 | ||
| density functional | BLYP | 2.135 | ||||||||
| B1B95 | 2.099 | |||||||||
| B3LYP | 2.204 | 2.147 | 2.202 | 2.140 | dnf | 2.176 | 2.111 | |||
| B3LYPultrafine | 2.111 | |||||||||
| B3PW91 | 2.105 | |||||||||
| mPW1PW91 | 2.100 | |||||||||
| M06-2X | 2.102 | |||||||||
| PBEPBE | 2.125 | |||||||||
| PBEPBEultrafine | 2.125 | |||||||||
| PBE1PBE | 2.101 | |||||||||
| HSEh1PBE | 2.102 | |||||||||
| TPSSh | 2.109 | |||||||||
| wB97X-D | dnf | 2.133 | dnf | 2.121 | dnf | dnf | 2.089 | |||
| B97D3 | 2.124 | |||||||||
| Moller Plesset perturbation | MP2 | 2.243 | 2.157 | 2.237 | 2.144 | 2.180 | 2.215 | 2.121 | ||
| MP2=FULL | 2.115 | |||||||||
| B2PLYP | 2.116 | |||||||||
| B2PLYP=FULL | 2.114 | |||||||||
| B2PLYP=FULLultrafine | 2.114 | |||||||||
| Configuration interaction | CID | 2.097 | ||||||||
| CISD | 2.099 | |||||||||
| Quadratic configuration interaction | QCISD | 2.115 | ||||||||
| QCISD(T) | 2.130 | |||||||||
| QCISD(T)=FULL | 2.124 | |||||||||
| Coupled Cluster | CCD | 2.110 | ||||||||
| CCSD | 2.113 | |||||||||
| CCSD=FULL | 2.108 | |||||||||
| CCSD(T) | 2.128 | |||||||||
| CCSD(T)=FULL | 2.123 |