GFA_07tripeptide 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 -0.54482 0.90121 5.35887 C -0.74005 0.20465 4.39221 O -1.97006 -0.16556 4.01486 H -1.90342 -0.71687 3.20016 C 0.39230 -0.34112 3.51269 C 1.74836 0.08073 4.03500 H 2.53730 -0.34094 3.41518 H 1.83066 1.16550 4.03336 H 1.87478 -0.25745 5.05906 H 0.29830 -1.43110 3.51131 N 0.24452 0.10979 2.13263 H 0.93972 0.74049 1.73297 C -0.62421 -0.45348 1.28113 O -1.48848 -1.27171 1.62519 C -0.46294 0.00422 -0.16761 H -0.46530 1.09835 -0.16812 N 0.81864 -0.41404 -0.70319 H 0.87293 -1.12632 -1.42183 C 1.93930 0.31057 -0.53291 O 2.03700 1.25190 0.25957 C 3.10755 -0.12750 -1.39804 H 3.79377 -0.67512 -0.75233 H 3.61891 0.78633 -1.70659 N 2.67709 -1.00332 -2.48450 H 3.45966 -1.52979 -2.84748 H 2.30411 -0.45912 -3.25338 C -1.58783 -0.52221 -1.05283 H -1.63765 -1.60675 -0.95423 H -2.53149 -0.12831 -0.67650 C -1.35552 -0.12295 -2.48233 C -0.91188 -1.05606 -3.42277 H -0.80487 -2.09419 -3.13116 C -0.61758 -0.67075 -4.73023 H -0.28252 -1.40863 -5.44676 C -0.76363 0.66083 -5.11267 H -0.53972 0.96325 -6.12637 C -1.21361 1.60030 -4.18492 H -1.33953 2.63371 -4.47784 C -1.50596 1.20906 -2.88131 H -1.85739 1.94372 -2.16651 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 | -0.57 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.19 |
| 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 | -0.42 |
| 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 | -0.63 |
| SCC-DFTB-D | no | -1.4 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.12 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -2.48 |
| DFT TPSS/6-311++G(3df,3pd) | no | -2.47 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -1.27 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -2.1 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.19 | |
| DFT BH&H/6-311++G(d,p) | no | -1.23 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -1.55 |