GGF_01tripeptide Gly-Gly-Phe, 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, 1 h-bond, OH-O Structure:
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O 2.08399 -2.95332 0.95935 C 1.10783 -2.27294 0.73806 O 0.32981 -1.82811 1.72273 H -0.39735 -1.24972 1.41606 C 0.77488 -1.88423 -0.71105 H 0.67256 -2.82946 -1.24281 N -0.43715 -1.12759 -0.87176 H -0.37614 -0.12148 -0.85405 C -1.66783 -1.69433 -0.79556 O -1.86711 -2.89757 -0.75373 C -2.82628 -0.70085 -0.77486 H -3.54201 -1.09733 -0.05577 H -3.29302 -0.69611 -1.75739 N -2.44276 0.65061 -0.43235 H -2.66418 1.45198 -1.00754 C -1.93581 0.93526 0.78456 O -1.66608 0.07223 1.62119 C -1.70525 2.40858 1.05874 H -0.73732 2.48224 1.55834 H -2.46454 2.70625 1.78169 N -1.82982 3.22022 -0.14908 H -0.92170 3.31135 -0.58843 H -2.13965 4.15381 0.08169 C 1.94944 -1.08305 -1.29561 H 2.86620 -1.60816 -1.03235 H 1.85695 -1.07038 -2.38154 C 1.95727 0.32832 -0.77365 C 2.32241 0.60785 0.55025 H 2.66190 -0.19400 1.19322 C 2.26468 1.90940 1.04257 H 2.55381 2.10666 2.06589 C 1.85030 2.95716 0.21915 H 1.82584 3.96993 0.59883 C 1.49258 2.69365 -1.10223 H 1.20283 3.50253 -1.76135 C 1.53601 1.38584 -1.58767 H 1.26419 1.18397 -2.61698 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 | 1.08 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.69 |
| 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 | 0.53 |
| 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 | 1 |
| SCC-DFTB-D | no | 1.84 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -4.73 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -5.05 |
| DFT TPSS/6-311++G(3df,3pd) | no | 0.62 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.52 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.88 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.17 | |
| DFT BH&H/6-311++G(d,p) | no | -0.4 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.09 |