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 | PM6 | 3.6662 1 |
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composite | G2 | 3.4284 1 |
G3 | 3.4305 1 |
|
G3B3 | 3.3345 1 |
|
G4 | 3.4088 1 |
|
CBS-Q | 3.4284 1 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.1331 1 |
3.5360 1 |
3.5302 1 |
3.5067 1 |
3.5075 1 |
3.5075 1 |
3.5156 1 |
3.5086 1 |
3.5086 1 |
3.4996 1 |
3.5110 1 |
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density functional | LSDA | 3.0723 1 |
3.3167 1 |
3.3167 1 |
3.2983 1 |
3.2966 1 |
3.2966 1 |
3.2993 1 |
3.2811 1 |
3.2811 1 |
3.2761 1 |
3.3048 1 |
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BLYP | 3.1402 1 |
3.3863 1 |
3.3803 1 |
3.3790 1 |
3.3477 1 |
3.3846 1 |
3.3885 1 |
3.3719 1 |
3.3719 1 |
3.3714 1 |
3.3971 1 |
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B1B95 | 3.0898 1 |
3.3848 1 |
3.3667 1 |
3.3683 1 |
3.3683 1 |
3.3712 1 |
3.3615 1 |
3.3615 1 |
3.3587 1 |
3.3765 1 |
||||
B3LYP | 3.1161 1 |
3.3749 1 |
3.3715 1 |
3.3653 1 |
3.3681 1 |
3.3681 1 |
3.3715 1 |
3.3582 1 |
3.3582 1 |
3.3574 1 |
3.3772 1 |
|||
B3LYPultrafine | 3.3672 1 |
|||||||||||||
B3PW91 | 3.1202 1 |
3.4310 1 |
3.4253 1 |
3.4056 1 |
3.4038 1 |
3.4038 1 |
3.4061 1 |
3.3930 1 |
3.3930 1 |
3.3901 1 |
3.4106 1 |
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mPW1PW91 | 3.1139 1 |
3.4301 1 |
3.4238 1 |
3.4041 1 |
3.4023 1 |
3.4023 1 |
3.4053 1 |
3.3930 1 |
3.3930 1 |
3.3891 1 |
3.4091 1 |
|||
M06-2X | 3.0263 1 |
3.3285 1 |
3.3254 1 |
3.2717 1 |
3.2747 1 |
3.2747 1 |
3.2769 1 |
3.2734 1 |
3.2734 1 |
3.2694 1 |
3.2731 1 |
3.2761 1 |
||
PBEPBE | 3.1266 1 |
3.4052 1 |
3.3986 1 |
3.3891 1 |
3.3894 1 |
3.3894 1 |
3.3925 1 |
3.3783 1 |
3.3783 1 |
3.3756 1 |
3.3999 1 |
|||
HSEh1PBE | 3.1114 1 |
3.4154 1 |
3.4092 1 |
3.3969 1 |
3.3945 1 |
3.3945 1 |
3.3973 1 |
3.3846 1 |
3.3846 1 |
3.3823 1 |
3.4026 1 |
|||
TPSSh | 3.3866 1 |
3.3878 1 |
3.3789 1 |
|||||||||||
wB97X-D | 3.3713 1 |
3.3401 1 |
3.3405 1 |
3.3380 1 |
3.3429 1 |
3.3405 1 |
||||||||
B97D3 | 3.3880 1 |
3.3845 1 |
3.3854 1 |
3.3766 1 |
3.3764 1 |
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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 | ||
Moller Plesset perturbation | MP2 | 3.1311 1 |
3.5196 1 |
3.5052 1 |
3.5009 1 |
3.3564 1 |
3.3928 1 |
3.3976 1 |
3.3298 1 |
3.3456 1 |
3.2689 1 |
3.4826 1 |
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MP2=FULL | 3.1147 1 |
3.5144 1 |
3.4835 1 |
3.4995 1 |
3.3902 1 |
3.3902 1 |
3.3948 1 |
3.3366 1 |
3.3366 1 |
3.2510 1 |
3.4612 1 |
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MP3 | 3.3725 1 |
3.3441 1 |
||||||||||||
MP3=FULL | 3.3427 1 |
3.3444 1 |
||||||||||||
MP4 | 3.4897 1 |
3.3671 1 |
3.3313 1 |
|||||||||||
B2PLYP=FULLultrafine | 3.3709 1 |
|||||||||||||
Configuration interaction | CID | 3.4769 1 |
3.4533 1 |
3.4711 1 |
3.3685 1 |
3.3593 1 |
||||||||
CISD | 3.4862 1 |
3.4567 1 |
3.4806 1 |
3.3732 1 |
3.3591 1 |
|||||||||
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 | ||
Quadratic configuration interaction | QCISD | 3.4862 1 |
3.4568 1 |
3.4809 1 |
3.3712 1 |
3.3712 1 |
3.3755 1 |
3.3423 1 |
3.3423 1 |
3.2556 1 |
3.4613 1 |
|||
QCISD(T) | 3.3695 1 |
3.4611 1 |
||||||||||||
Coupled Cluster | CCD | 3.4769 1 |
3.4533 1 |
3.4713 1 |
3.3387 1 |
3.3643 1 |
3.3679 1 |
3.3357 1 |
3.2638 1 |
3.4438 1 |
||||
CCSD | 3.3713 1 |
|||||||||||||
CCSD(T) | 3.3698 1 |
3.4611 1 |
||||||||||||
CCSD(T)=FULL | 3.3678 1 |
3.4468 1 |
||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.5477 1 |
3.5240 1 |
3.5250 1 |
3.5169 1 |
3.4306 1 |
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density functional | B3LYP | 3.5139 1 |
3.4925 1 |
3.3655 1 |
3.3710 1 |
3.3406 1 |
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PBEPBE | 3.3524 1 |
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Moller Plesset perturbation | MP2 | 3.5551 1 |
3.5190 1 |
3.5185 1 |
3.4935 1 |
3.4168 1 |