GGF_14tripeptide 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, 2 h-bond, OH-O, NH-O Structure:
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O -4.26934 -0.60313 -1.30318 C -3.49169 -0.17338 -0.48379 O -3.89032 0.46214 0.62136 H -3.10115 0.69690 1.17024 C -1.98513 -0.39392 -0.62941 H -1.83554 -0.69674 -1.66228 N -1.17916 0.80487 -0.44413 H -0.53980 1.07694 -1.19276 C -0.96245 1.39946 0.73770 O -1.60328 1.15575 1.77118 C 0.14459 2.44425 0.71639 H 0.17193 2.91193 1.69490 H -0.09434 3.19572 -0.03857 N 1.44467 1.87951 0.42337 H 2.15884 1.78420 1.13291 C 1.83024 1.55613 -0.82230 O 1.09422 1.62218 -1.81223 C 3.27907 1.12451 -0.94379 H 3.78741 1.92665 -1.47845 H 3.28925 0.24736 -1.59325 N 3.90977 0.92673 0.35791 H 4.90462 1.09312 0.30076 H 3.78092 -0.03274 0.65394 C -1.55121 -1.54220 0.30030 H -1.86974 -1.33066 1.31932 H -2.07849 -2.43868 -0.03207 C -0.06556 -1.76171 0.27364 C 0.58279 -2.14822 -0.90460 H 0.00882 -2.28529 -1.81316 C 1.95452 -2.38618 -0.91853 H 2.43669 -2.70305 -1.83362 C 2.69986 -2.24548 0.25311 H 3.75904 -2.46935 0.25127 C 2.06826 -1.83844 1.42790 H 2.63649 -1.73146 2.34294 C 0.69630 -1.58812 1.43170 H 0.20412 -1.27420 2.34384 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 | -1.45 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.46 |
| 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 | -1.07 |
| 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 | -1.23 |
| SCC-DFTB-D | no | -1.56 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -6.64 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -5.29 |
| DFT TPSS/6-311++G(3df,3pd) | no | -2.48 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -2.93 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -1.87 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.71 | |
| DFT BH&H/6-311++G(d,p) | no | -1.99 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -2.61 |