GFA_03tripeptide 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)) Structure:
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O -3.02386 0.54922 -1.56780 C -3.01380 1.26674 -0.59307 O -4.12987 1.69169 0.03070 H -4.87017 1.31407 -0.46854 C -1.77285 1.83116 0.05261 C -1.65513 3.32769 -0.23167 H -2.50879 3.86276 0.17857 H -0.74428 3.69612 0.23260 H -1.60360 3.50064 -1.30540 H -1.83655 1.67724 1.13131 N -0.64802 1.08517 -0.46185 H -0.85871 0.40942 -1.18316 C 0.46742 0.93739 0.28812 O 0.69934 1.60727 1.29218 C 1.39258 -0.17957 -0.14756 H 1.25324 -0.42329 -1.20157 N 2.75161 0.24568 0.04751 H 2.96484 0.91755 0.77311 C 3.77190 -0.38546 -0.57258 O 3.62115 -1.29179 -1.38722 C 5.15466 0.10811 -0.17795 H 5.74559 0.14213 -1.09551 H 5.58774 -0.67128 0.44861 N 5.11170 1.35263 0.58429 H 5.97072 1.48005 1.10076 H 5.02823 2.14456 -0.03977 C 1.06372 -1.43204 0.69905 H 1.71339 -2.23498 0.35056 H 1.31500 -1.19970 1.73480 C -0.38372 -1.80257 0.57789 C -0.84854 -2.49363 -0.54561 H -0.13721 -2.83732 -1.28770 C -2.20896 -2.74245 -0.71560 H -2.55377 -3.27591 -1.59081 C -3.12399 -2.30458 0.24003 H -4.17963 -2.49906 0.10840 C -2.67201 -1.62054 1.36776 H -3.37564 -1.28598 2.11879 C -1.31081 -1.37083 1.53231 H -0.95839 -0.83193 2.40402 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 | 0.56 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0 |
| 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 | -0.26 |
| 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 | 0.24 |
| SCC-DFTB-D | no | 1.35 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 4.23 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.76 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.97 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.29 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 1.04 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.13 | |
| DFT BH&H/6-311++G(d,p) | no | 2.4 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.15 |