GFA_12tripeptide 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 5.07601 -0.77361 -0.02599 C 4.24489 0.07480 -0.24448 O 4.08694 0.62403 -1.45548 H 3.34035 1.26746 -1.41949 C 3.29819 0.61758 0.83394 C 3.59816 0.01157 2.18742 H 2.93853 0.43484 2.94240 H 3.46221 -1.06734 2.15433 H 4.63060 0.20564 2.46253 H 3.42318 1.70359 0.85639 N 1.90744 0.34912 0.48430 H 1.38412 -0.36795 0.99122 C 1.25103 1.05644 -0.44388 O 1.78151 1.94060 -1.13361 C -0.23569 0.75536 -0.59043 H -0.53681 1.25989 -1.50598 N -0.52915 -0.65443 -0.79206 H -0.99837 -0.95012 -1.64076 C -0.49619 -1.61083 0.14890 O -0.01115 -1.48182 1.27936 C -1.14707 -2.91792 -0.27120 H -2.09225 -2.95701 0.27111 H -0.52162 -3.72418 0.11391 N -1.41304 -2.97494 -1.70537 H -0.64165 -3.40743 -2.19584 H -2.23383 -3.53096 -1.89693 C -1.02768 1.36045 0.58523 H -0.65085 0.95507 1.52228 H -0.84196 2.43609 0.57904 C -2.49129 1.06415 0.44197 C -3.27122 1.76057 -0.48610 H -2.82505 2.56262 -1.06277 C -4.61466 1.44235 -0.66802 H -5.20706 1.99430 -1.38505 C -5.19639 0.41849 0.07855 H -6.24037 0.17279 -0.05906 C -4.42951 -0.27823 1.01025 H -4.87842 -1.06479 1.60205 C -3.08459 0.04233 1.18855 H -2.48700 -0.49539 1.91460 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 | -0.31 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.12 |
| 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 | -0.07 |
| 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 | -0.22 |
| SCC-DFTB-D | no | -0.49 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -2.98 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -1.9 |
| DFT TPSS/6-311++G(3df,3pd) | no | -1.89 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -1.51 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -1.41 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.32 | |
| DFT BH&H/6-311++G(d,p) | no | -0.81 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -1.08 |