WG_10dipeptide Trp-Gly, neutral, COOH and NH2 endingsFrom Dataset: Set of 5 small peptides containing aromatic side chain including set P26 Dataset reference: Valdes, H.; Pluháčková, K.; Pitoňák, M.; Řezáč, J. and Hobza, P. Phys. Chem. Chem. Phys., 2008, 10, 2747–2757 Optimization level: MP2/cc-pVTZ (RI (Resolution of Identity approximation)) Tags: P26 Structure:
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O 2.21545 -2.41704 0.62579 C 1.06224 -1.83210 0.99982 O 0.96777 -1.06612 1.93215 H 2.89697 -2.05388 1.21133 C -0.07957 -2.28755 0.13041 H -0.24693 -3.34970 0.32563 H 0.19349 -2.18988 -0.91937 N -1.24132 -1.48630 0.40120 H -1.25520 -0.94340 1.25628 C -1.99387 -1.01310 -0.62032 O -1.92224 -1.42060 -1.77578 C -2.90976 0.13990 -0.24541 H -3.81352 0.02261 -0.84982 N -3.15361 0.18151 1.19393 H -3.66310 1.02608 1.42607 H -3.74435 -0.59488 1.46903 C -2.21228 1.44197 -0.68621 H -2.86363 2.27850 -0.41838 H -2.14228 1.42686 -1.77436 C -0.85696 1.62311 -0.08727 C -0.55877 2.21105 1.12431 H -1.21792 2.66628 1.84497 N 0.79470 2.16049 1.34871 H 1.25064 2.45536 2.19378 C 1.40549 1.51835 0.30480 C 2.75056 1.20744 0.09809 H 3.51116 1.48619 0.81639 C 3.07589 0.52290 -1.06422 H 4.10810 0.26441 -1.25876 C 2.08479 0.16378 -1.99979 H 2.37541 -0.37095 -2.89401 C 0.74959 0.47819 -1.79687 H -0.00333 0.17938 -2.51450 C 0.38861 1.16695 -0.62495 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS (cc-pVTZ to cc-pVQZ extrapolation at MP2 level, CCSD(T) correction in 6-31G* basis set) | no | cc-pVTZ to cc-pVQZ extrapolation at MP2 level, CCSD(T) correction in 6-31G* basis set | -0.01 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.36 |
| SCS-MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation, SCS scaling factors: 6/5 and 1/3) | no | cc-pVTZ to cc-pVQZ extrapolation, SCS scaling factors: 6/5 and 1/3 | -0.24 |
| MP3/CBS (cc-pVTZ to cc-pVQZ extrapolation at MP2 level, MP3 correction in 6-31G* basis set) | no | cc-pVTZ to cc-pVQZ extrapolation at MP2 level, MP3 correction in 6-31G* basis set | 0.06 |
| SCC-DFTB-D | no | -0.58 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.24 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.78 |
| DFT TPSS/6-311++G(3df,3pd) | no | 2.1 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.84 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 1.46 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.44 | |
| DFT BH&H/6-311++G(d,p) | no | 0.77 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.79 |