GFA_08tripeptide 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: P26, 2 h-bond, OH-O, NH-O Structure:
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O -0.11029 5.17822 -0.54130 C -0.12813 4.02691 -0.90372 O 0.53079 3.60962 -1.99245 H 0.38676 2.64079 -2.10102 C -0.91429 2.93074 -0.17168 C -1.66357 3.49006 1.01824 H -2.24861 2.70598 1.49492 H -0.96522 3.90766 1.74055 H -2.32509 4.29009 0.69955 H -1.60645 2.49646 -0.89821 N -0.03251 1.85796 0.27388 H 0.22881 1.79192 1.25880 C 0.42922 0.91084 -0.55268 O 0.26921 0.94924 -1.78231 C 1.22107 -0.20218 0.14370 H 2.08191 0.29427 0.60176 N 0.47028 -0.82348 1.21725 H 0.01716 -1.71949 1.06894 C 0.33449 -0.28473 2.44006 O 0.75879 0.83132 2.75850 C -0.42860 -1.14447 3.43215 H -1.39336 -0.65769 3.57309 H 0.10255 -1.06869 4.38269 N -0.64343 -2.50275 2.94529 H 0.12095 -3.10655 3.21645 H -1.48399 -2.89776 3.34198 C 1.71466 -1.26783 -0.84207 H 2.03296 -0.75708 -1.74912 H 2.58571 -1.75275 -0.40097 C 0.68022 -2.31633 -1.15517 C -0.33659 -2.09314 -2.09119 H -0.36399 -1.15224 -2.62216 C -1.30075 -3.06908 -2.33103 H -2.07671 -2.88469 -3.06168 C -1.26931 -4.27953 -1.63965 H -2.01962 -5.03452 -1.83010 C -0.26008 -4.51434 -0.70969 H -0.21999 -5.45366 -0.17500 C 0.70590 -3.53801 -0.47287 H 1.49962 -3.72842 0.24012 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 | 0.02 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.31 |
| 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 | 0.43 |
| 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 | 0.19 |
| SCC-DFTB-D | no | -0.97 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -1.15 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.23 |
| DFT TPSS/6-311++G(3df,3pd) | no | -1.7 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.51 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -1.09 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.4 | |
| DFT BH&H/6-311++G(d,p) | no | -1.33 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.79 |