GGF_13tripeptide 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: 2 h-bond, OH-O, NH-O Structure:
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O -4.22880 -1.30904 0.65471 C -3.46651 -0.48877 0.20024 O -3.88553 0.59168 -0.46460 H -3.10664 1.14406 -0.72269 C -1.95601 -0.59970 0.42034 H -1.78344 -1.61655 0.76366 N -1.16459 -0.44641 -0.79278 H -0.54806 -1.21110 -1.06848 C -0.96829 0.71424 -1.43481 O -1.61795 1.74879 -1.21982 C 0.13173 0.67170 -2.48639 H 0.16143 1.64222 -2.97069 H -0.11329 -0.09378 -3.22431 N 1.43057 0.37253 -1.92536 H 2.09835 1.09556 -1.69302 C 1.79184 -0.87248 -1.57312 O 1.06463 -1.86304 -1.69932 C 3.17210 -0.98399 -0.95763 H 3.65144 -1.85511 -1.40592 H 2.99993 -1.21791 0.09264 N 3.93958 0.25513 -1.06208 H 4.58641 0.21380 -1.83819 H 4.48805 0.40073 -0.22651 C -1.53329 0.38025 1.53178 H -1.83855 1.39035 1.26512 H -2.08078 0.09352 2.43148 C -0.05343 0.34596 1.78128 C 0.76241 1.40002 1.36056 H 0.31176 2.24312 0.85101 C 2.13356 1.38640 1.61406 H 2.74755 2.21914 1.29830 C 2.70712 0.30878 2.28662 H 3.76642 0.30601 2.50964 C 1.90620 -0.76007 2.69132 H 2.34399 -1.59773 3.21760 C 0.53694 -0.73973 2.43699 H -0.08350 -1.56236 2.77257 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 | -1.09 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.04 |
| 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 | -0.74 |
| 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 | -0.88 |
| SCC-DFTB-D | no | -1.05 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -5.04 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -3.9 |
| DFT TPSS/6-311++G(3df,3pd) | no | -2.06 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -2.64 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -1.41 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.83 | |
| DFT BH&H/6-311++G(d,p) | no | -1.64 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -2.09 |