| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles | |
Experimental bond length is 2.103 Å
| Display Options |
|---|
| semi-empirical | PM6 | 1.934 |
|---|---|---|
| composite | G2 | 2.026 |
| G3 | 2.050 | |
| G3B3 | 2.124 | |
| G4 | 2.115 | |
| CBS-Q | 2.027 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.979 | 2.121 | 2.065 | 2.086 | 2.049 | 2.049 | 2.055 | 2.064 | 2.064 | 2.032 | 2.063 | 2.061 | 2.061 | 2.065 | 2.061 | 2.061 | |
| density functional | LSDA | 1.980 | 2.097 | 2.097 | 2.116 | 2.084 | 2.084 | 2.090 | 2.097 | 2.097 | 2.058 | 2.099 | 2.090 | 2.100 | 2.090 | |||
| BLYP | 2.004 | 2.192 | 2.138 | 2.161 | 2.131 | 2.127 | 2.133 | 2.142 | 2.142 | 2.098 | 2.142 | 2.135 | ||||||
| B1B95 | 1.992 | 2.089 | 2.110 | 2.074 | 2.074 | 2.080 | 2.090 | 2.090 | 2.052 | 2.088 | 2.084 | 2.090 | 2.084 | |||||
| B3LYP | 1.997 | 2.163 | 2.110 | 2.132 | 2.097 | 2.097 | 2.103 | 2.112 | 2.112 | 2.072 | 2.110 | 2.112 | 2.105 | 2.113 | 2.105 | |||
| B3LYPultrafine | 2.097 | 2.114 | ||||||||||||||||
| B3PW91 | 1.997 | 2.157 | 2.102 | 2.122 | 2.086 | 2.086 | 2.092 | 2.101 | 2.101 | 2.063 | 2.100 | 2.095 | ||||||
| mPW1PW91 | 1.994 | 2.152 | 2.097 | 2.116 | 2.080 | 2.080 | 2.086 | 2.095 | 2.095 | 2.058 | 2.094 | 2.089 | 2.096 | 2.089 | ||||
| M06-2X | 2.101 | 2.086 | ||||||||||||||||
| PBEPBE | 1.999 | 2.183 | 2.126 | 2.145 | 2.110 | 2.110 | 2.116 | 2.126 | 2.126 | 2.083 | 2.125 | 2.119 | 2.126 | 2.119 | ||||
| PBE1PBE | 2.080 | |||||||||||||||||
| TPSSh | 2.086 | 2.092 | 2.052 | 2.096 | ||||||||||||||
| wB97X-D | 2.078 | 2.058 | 2.066 | 2.078 | 2.077 | 2.066 | 2.072 | 2.071 | ||||||||||
| B97D3 | 2.183 | 2.111 | 2.118 | 2.130 | 2.119 | 2.123 | 2.120 | 2.117 | 2.117 | |||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.106 | 2.281 | 2.159 | 2.223 | 2.153 | 2.152 | 2.157 | 2.167 | 2.166 | 2.108 | 2.144 | 2.156 | 2.127 | 2.159 | 2.128 | ||
| MP2=FULL | 2.105 | 2.281 | 2.156 | 2.220 | 2.142 | 2.142 | 2.147 | 2.154 | 2.154 | 2.078 | 2.153 | 2.120 | 2.157 | 2.115 | ||||
| MP3 | 2.106 | 2.108 | ||||||||||||||||
| MP3=FULL | 2.100 | 2.106 | ||||||||||||||||
| MP4 | 2.248 | 2.148 | 2.164 | 2.133 | ||||||||||||||
| B2PLYP | 2.122 | |||||||||||||||||
| B2PLYP=FULLultrafine | 2.116 | 2.130 | 2.117 | 2.115 | ||||||||||||||
| Configuration interaction | CID | 2.180 | 2.102 | 2.140 | 2.094 | 2.105 | ||||||||||||
| CISD | 2.183 | 2.104 | 2.142 | 2.096 | 2.107 | |||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.217 | 2.128 | 2.169 | 2.119 | 2.119 | 2.125 | 2.131 | 2.131 | 2.082 | 2.124 | 2.099 | 2.127 | 2.098 | ||||
| QCISD(T) | 2.137 | 2.141 | 2.117 | |||||||||||||||
| Coupled Cluster | CCD | 2.210 | 2.122 | 2.164 | 2.114 | 2.114 | 2.119 | 2.124 | 2.124 | 2.077 | 2.118 | 2.093 | 2.121 | 2.092 | ||||
| CCSD | 2.117 | 2.122 | 2.097 | |||||||||||||||
| CCSD(T) | 2.136 | 2.140 | 2.116 | 2.144 | 2.116 | |||||||||||||
| CCSD(T)=FULL | 2.129 | 2.138 | 2.111 | 2.142 | 2.105 | |||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.116 | 2.116 | 2.138 | 2.114 | 2.041 | ||||
| density functional | B3LYP | 2.169 | 2.169 | 2.193 | 2.164 | 2.105 | ||||
| PBEPBE | 2.122 | |||||||||
| Moller Plesset perturbation | MP2 | 2.283 | 2.283 | 2.303 | 2.268 | 2.130 |