GFA_02tripeptide 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, NH2-NH, NH2-O Structure:
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O 2.66007 0.56601 1.48191 C 2.75523 1.43545 0.64042 O 3.72022 2.36941 0.65215 H 4.26489 2.18426 1.43246 C 1.80330 1.62918 -0.51522 C 1.01622 2.92996 -0.34824 H 0.33962 3.03004 -1.19267 H 0.43181 2.89608 0.57025 H 1.68849 3.78465 -0.32202 H 2.38021 1.67944 -1.44026 N 0.95144 0.47210 -0.54554 H 0.96266 -0.12782 0.26266 C 0.24912 0.10719 -1.63822 O 0.20874 0.76618 -2.67268 C -0.54157 -1.19594 -1.48546 H -0.23259 -1.83700 -2.31022 N -0.24959 -1.88914 -0.25577 H -0.64935 -1.56781 0.61786 C 0.83929 -2.69944 -0.14062 O 1.51493 -3.07915 -1.08674 C 1.14207 -3.11415 1.29352 H 2.21006 -3.33285 1.32903 H 0.60977 -4.04749 1.47885 N 0.68080 -2.10807 2.25026 H 0.57559 -2.51523 3.16930 H 1.37104 -1.36979 2.33668 C -2.04124 -0.88478 -1.59841 H -2.20046 -0.38976 -2.55547 H -2.58795 -1.82798 -1.59902 C -2.50018 -0.00805 -0.46843 C -2.40325 1.38478 -0.56779 H -2.05218 1.82255 -1.49396 C -2.75395 2.20009 0.50529 H -2.68057 3.27527 0.40939 C -3.20504 1.63470 1.69752 H -3.47857 2.26794 2.53036 C -3.31447 0.25014 1.80591 H -3.67473 -0.19620 2.72286 C -2.96686 -0.56284 0.72810 H -3.06768 -1.63869 0.81011 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 | 0.26 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.06 |
| 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 | -0.1 |
| 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 | 0.13 |
| SCC-DFTB-D | no | -0.21 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.38 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.07 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.89 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.79 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 1.22 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.12 | |
| DFT BH&H/6-311++G(d,p) | no | 1.11 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.43 |