GFA_15tripeptide Gly-Phe-Ala, 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: 2 h-bond, OH-O, NH-O Structure:
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O -0.92773 -0.33774 5.14434 C -0.03045 -0.31061 4.33670 O 0.85051 -1.31129 4.21414 H 1.47894 -1.09700 3.48484 C 0.20541 0.87054 3.38618 C -0.78057 1.98941 3.64188 H -1.79700 1.63959 3.47436 H -0.71107 2.31898 4.67423 H -0.57554 2.82906 2.98055 H 1.23208 1.21106 3.54751 N 0.10043 0.44704 1.99374 H -0.69268 0.75514 1.42561 C 1.07639 -0.22822 1.37641 O 2.09987 -0.63341 1.94908 C 0.90989 -0.44298 -0.12204 H 1.61773 -1.23048 -0.37088 N -0.39605 -0.93672 -0.53100 H -0.41775 -1.73466 -1.15769 C -1.50791 -0.18459 -0.64149 O -1.69671 0.88909 -0.06002 C -2.56379 -0.77739 -1.55993 H -3.06801 0.07297 -2.02360 H -3.29544 -1.28406 -0.92996 N -1.98012 -1.74036 -2.48822 H -2.69177 -2.34949 -2.86743 H -1.55024 -1.25421 -3.26822 C 1.30381 0.83421 -0.89873 H 0.74305 1.68327 -0.51099 H 2.36493 1.01557 -0.72071 C 1.00976 0.64908 -2.35936 C 1.75328 -0.25286 -3.12755 H 2.60542 -0.75576 -2.68528 C 1.41140 -0.51233 -4.45246 H 1.99739 -1.21173 -5.03306 C 0.31801 0.13254 -5.03126 H 0.05449 -0.06439 -6.06147 C -0.42040 1.04641 -4.28047 H -1.25866 1.56457 -4.72723 C -0.07730 1.29858 -2.95199 H -0.65764 1.99959 -2.36532 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 | -0.87 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.1 |
| 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 | -0.35 |
| 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 | -0.42 |
| SCC-DFTB-D | no | -1.24 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -2.81 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -1.4 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.91 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -2.15 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.14 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.47 | |
| DFT BH&H/6-311++G(d,p) | no | -1.68 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -1.34 |