| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies | |
| semi-empirical | AM1 | 2440 |
|---|---|---|
| PM3 | 2119 | |
| PM6 | 2542 | |
| composite | G2 | 2800 |
| G3 | 2818 | |
| G3B3 | 2611 | |
| G3MP2 | 2818 | |
| G4 | 2640 | |
| CBS-Q | 2863 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2638 | 2651 | 2572 | 2618 | 2785R | 2794 | |||
| ROHF | 2785 | 2792 | ||||||||
| density functional | LSDA | 2572R | ||||||||
| BLYP | 2515R | 2522 | ||||||||
| B1B95 | 2466 | 2646R | 2681 | |||||||
| B3LYP | 2441 | 2442 | 2400 | 2438 | 2600R | 2627 | ||||
| B3LYPultrafine | 2600R | 2627 | ||||||||
| B3PW91 | 2630R | 2658 | ||||||||
| mPW1PW91 | 2651R | 2680 | ||||||||
| M06-2X | 2665R | 2679 | ||||||||
| PBEPBE | 2556R | 2567 | ||||||||
| PBEPBEultrafine | 2556R | 2567 | ||||||||
| PBE1PBE | 2649R | 2677 | ||||||||
| HSEh1PBE | 2643R | 2667 | ||||||||
| TPSSh | 2619R | 2653 | ||||||||
| wB97X-D | 2525 | 2552 | 2486 | 2491 | 2667R | 2693 | ||||
| B97D3 | 2556R | 2584 | ||||||||
| Moller Plesset perturbation | MP2 | 2480 | 2490 | 2443 | 2471 | 2758R | 2742 | |||
| MP2=FULL | 2769R | 2741 | ||||||||
| ROMP2 | 2758 | |||||||||
| MP3 | 2729 | 2717 | ||||||||
| MP3=FULL | 2738 | 2712 | ||||||||
| MP4 | 2704 | 2690 | ||||||||
| MP4=FULL | 2714 | 2688 | ||||||||
| B2PLYP | 2659R | 2679 | ||||||||
| B2PLYP=FULL | 2662R | 2678 | ||||||||
| B2PLYP=FULLultrafine | 2662R | 2669 | ||||||||
| Configuration interaction | CID | 2751 | 2746 | |||||||
| CISD | 2745 | 2740 | ||||||||
| Quadratic configuration interaction | QCISD | 2705 | 2693 | |||||||
| QCISD(T) | 2688 | 2675 | ||||||||
| QCISD(T)=FULL | 2698 | 2673 | ||||||||
| QCISD(TQ) | 2672 | |||||||||
| QCISD(TQ)=FULL | 2670 | |||||||||
| Coupled Cluster | CCD | 2715 | 2703 | |||||||
| CCSD | 2706 | 2693 | ||||||||
| CCSD=FULL | 2716 | 2693 | ||||||||
| CCSD(T) | 2688 | 2676 | ||||||||
| CCSD(T)=FULL | 2698 | 2673 |
| Browse | |
|---|---|
| Previous | Next |