GFA_06tripeptide 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 0.75900 5.30664 0.88023 C 0.85823 4.33774 0.16665 O 2.03513 3.92632 -0.32062 H 1.89147 3.11637 -0.86448 C -0.34673 3.49357 -0.26893 C -1.63976 4.05321 0.28288 H -2.48358 3.45697 -0.05908 H -1.61600 4.05114 1.37047 H -1.76931 5.08128 -0.04169 H -0.35754 3.49429 -1.36295 N -0.19608 2.10798 0.16403 H -0.84725 1.72284 0.84844 C 0.58681 1.23442 -0.48500 O 1.37611 1.56009 -1.38285 C 0.42870 -0.21412 -0.02269 H 0.51652 -0.22649 1.06778 N -0.89460 -0.71132 -0.35227 H -1.02100 -1.43840 -1.04723 C -1.96190 -0.49210 0.43572 O -1.97013 0.29276 1.38855 C -3.18620 -1.31881 0.08200 H -4.05288 -0.66210 0.16813 H -3.27526 -2.06443 0.87165 N -3.05117 -1.99331 -1.20663 H -3.55117 -2.87060 -1.20492 H -3.44686 -1.43097 -1.94794 C 1.49093 -1.11348 -0.64359 H 1.42756 -1.03636 -1.72933 H 2.46920 -0.72716 -0.35895 C 1.31502 -2.53530 -0.19346 C 1.65904 -2.91408 1.10796 H 2.10359 -2.18531 1.77546 C 1.44515 -4.21607 1.55127 H 1.72192 -4.49397 2.55912 C 0.87984 -5.16140 0.69590 H 0.71584 -6.17372 1.03847 C 0.53689 -4.79795 -0.60396 H 0.10647 -5.52751 -1.27644 C 0.75395 -3.49254 -1.04219 H 0.49766 -3.21701 -2.05846 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 | 0.5 |
| 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 | 0.06 |
| 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 | -0.18 |
| SCC-DFTB-D | no | -0.71 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -1.99 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -1.43 |
| DFT TPSS/6-311++G(3df,3pd) | no | -2.43 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.58 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -2.28 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.49 | |
| DFT BH&H/6-311++G(d,p) | no | -0.58 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -1 |