Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
semi-empirical | AM1 | 2.3277 1 |
---|---|---|
PM3 | 2.1908 1 |
|
PM6 | 2.5279 1 |
STO-3G | 3-21G | 3-21G* | 6-311G* | ||
---|---|---|---|---|---|
hartree fock | HF | 2.2805 1 |
2.4865 1 |
2.4533 1 |
2.4361 1 |
density functional | LSDA | 2.3801 1 |
|||
BLYP | 2.2891 1 |
2.4638 1 |
2.4342 1 |
2.4182 1 |
|
B1B95 | 2.2811 1 |
2.4259 1 |
2.4259 1 |
2.4041 1 |
|
B3LYP | 2.2803 1 |
2.4569 1 |
2.4258 1 |
2.4085 1 |
|
B3LYPultrafine | 2.4569 1 |
2.4085 1 |
|||
B3PW91 | 2.2863 1 |
2.4670 1 |
2.4340 1 |
2.4112 1 |
|
mPW1PW91 | 2.2829 1 |
2.4632 1 |
2.4300 1 |
2.4072 1 |
|
M06-2X | 2.2725 1 |
2.4537 1 |
2.4240 1 |
2.3996 1 |
|
PBEPBE | 2.2877 1 |
2.4636 1 |
2.4318 1 |
2.4102 1 |
|
PBEPBEultrafine | 2.4636 1 |
2.4102 1 |
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PBE1PBE | 2.2800 1 |
2.4265 1 |
2.4265 1 |
2.4039 1 |
|
HSEh1PBE | 2.2813 1 |
2.4625 1 |
2.4297 1 |
2.4084 1 |
|
TPSSh | 2.2873 1 |
2.4679 1 |
2.4348 1 |
2.4114 1 |
|
wB97X-D | 2.2943 1 |
2.4919 1 |
2.4549 1 |
2.4394 1 |
|
B97D3 | 2.3100 1 |
2.4822 1 |
2.4525 1 |
2.4377 1 |
|
STO-3G | 3-21G | 3-21G* | 6-311G* | ||
Moller Plesset perturbation | MP2 | 2.2778 1 |
2.4789 1 |
2.4577 1 |
2.4213 1 |
MP2=FULL | 2.2781 1 |
2.4785 1 |
2.4560 1 |
2.4170 1 |
|
MP3 | 2.4194 1 |
||||
MP3=FULL | 2.4790 1 |
2.4560 1 |
2.4154 1 |
||
MP4 | 2.4800 1 |
2.4196 1 |
|||
MP4=FULL | 2.4800 1 |
2.4155 1 |
|||
B2PLYP | 2.2771 1 |
2.4609 1 |
2.4328 1 |
2.4097 1 |
|
B2PLYP=FULL | 2.2772 1 |
2.4607 1 |
2.4323 1 |
2.4083 1 |
|
B2PLYP=FULLultrafine | 2.2772 1 |
2.4607 1 |
2.4323 1 |
2.4083 1 |
|
Configuration interaction | CID | 2.4800 1 |
2.4568 1 |
2.4203 1 |
|
CISD | 2.4811 1 |
2.4570 1 |
2.4205 1 |
||
STO-3G | 3-21G | 3-21G* | 6-311G* | ||
Quadratic configuration interaction | QCISD | 2.4817 1 |
2.4584 1 |
2.4206 1 |
|
QCISD(T) | 2.4200 1 |
||||
QCISD(T)=FULL | 2.4160 1 |
||||
Coupled Cluster | CCD | 2.4800 1 |
2.4579 1 |
2.4199 1 |
|
CCSD | 2.4205 1 |
||||
CCSD=FULL | 2.4165 1 |
||||
CCSD(T) | 2.4200 1 |
||||
CCSD(T)=FULL | 2.4159 1 |
||||
STO-3G | 3-21G | 3-21G* | 6-311G* |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.4815 1 |
2.4559 1 |
2.4952 1 |
2.4961 1 |
2.4213 1 |
2.4200 1 |
|||
density functional | LSDA | 2.3685 1 |
||||||||
BLYP | 2.4063 1 |
2.4047 1 |
||||||||
B1B95 | 2.3933 1 |
2.3910 1 |
||||||||
B3LYP | 2.4808 1 |
2.4558 1 |
2.4717 1 |
2.4713 1 |
2.3960 1 |
2.3944 1 |
||||
B3LYPultrafine | 2.3960 1 |
2.3944 1 |
||||||||
B3PW91 | 2.3995 1 |
2.3969 1 |
||||||||
mPW1PW91 | 2.3954 1 |
2.3928 1 |
||||||||
M06-2X | 2.3912 1 |
2.3890 1 |
||||||||
PBEPBE | 2.3993 1 |
2.3969 1 |
||||||||
PBEPBEultrafine | 2.3993 1 |
2.3969 1 |
||||||||
PBE1PBE | 2.3921 1 |
2.3897 1 |
||||||||
HSEh1PBE | 2.3965 1 |
2.3942 1 |
||||||||
TPSSh | 2.4000 1 |
2.3975 1 |
||||||||
wB97X-D | 2.4781 1 |
2.4544 1 |
2.5046 1 |
2.5033 1 |
2.4270 1 |
2.4250 1 |
||||
B97D3 | 2.4275 1 |
2.4260 1 |
||||||||
Moller Plesset perturbation | MP2 | 2.4956 1 |
2.4566 1 |
2.4901 1 |
2.4911 1 |
2.4082 1 |
2.4118 1 |
|||
MP2=FULL | 2.3947 1 |
2.4017 1 |
||||||||
MP3 | 2.4081 1 |
2.4149 1 |
||||||||
MP3=FULL | 2.3950 1 |
2.4059 1 |
||||||||
MP4 | 2.4089 1 |
2.4154 1 |
||||||||
MP4=FULL | 2.3953 1 |
2.4055 1 |
||||||||
B2PLYP | 2.3972 1 |
2.3975 1 |
||||||||
B2PLYP=FULL | 2.3930 1 |
2.3944 1 |
||||||||
B2PLYP=FULLultrafine | 2.3930 1 |
2.3944 1 |
||||||||
Configuration interaction | CID | 2.4073 1 |
2.4100 1 |
|||||||
CISD | 2.4075 1 |
2.4103 1 |
||||||||
Quadratic configuration interaction | QCISD | 2.4088 1 |
2.4146 1 |
|||||||
QCISD(T) | 2.4091 1 |
2.4158 1 |
||||||||
QCISD(T)=FULL | 2.3955 1 |
2.4062 1 |
||||||||
Coupled Cluster | CCD | 2.4082 1 |
2.4137 1 |
|||||||
CCSD | 2.4087 1 |
2.4145 1 |
||||||||
CCSD=FULL | 2.3956 1 |
2.4055 1 |
||||||||
CCSD(T) | 2.4090 1 |
2.4157 1 |
||||||||
CCSD(T)=FULL | 2.3954 1 |
2.4062 1 |