WGG_05tripeptide Trp-Gly-Gly, 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, NH-O, NH2-O Structure:
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O -0.74911 -1.68409 0.31482 C -1.68066 -1.21278 -0.29642 O -2.38751 -1.91138 -1.21349 H -1.99331 -2.79630 -1.21851 C -2.21765 0.19581 -0.15874 H -3.29601 0.12795 -0.02810 H -2.01567 0.73306 -1.08462 N -1.61772 0.88363 0.94746 H -0.74947 1.37991 0.79129 C -1.85023 0.39466 2.19932 O -2.76480 -0.37758 2.45448 C -0.81865 0.81994 3.23330 H -1.17062 0.51819 4.21443 H -0.64999 1.89474 3.20721 N 0.43812 0.16096 2.93382 H 0.54298 -0.83273 3.09343 C 1.28327 0.67626 2.01858 O 1.16903 1.81349 1.55430 C 2.42732 -0.25146 1.61947 H 3.24604 -0.02683 2.30923 N 2.03049 -1.63654 1.84646 H 2.83385 -2.24778 1.77485 H 1.36395 -1.91306 1.12962 C 2.91691 0.07958 0.19699 H 3.85396 -0.46048 0.04398 H 3.14289 1.14443 0.14979 C 1.95351 -0.28736 -0.88394 C 1.84606 -1.53220 -1.47320 H 2.41827 -2.42700 -1.28855 N 0.86561 -1.51752 -2.43470 H 0.64354 -2.28206 -3.04745 C 0.32457 -0.26031 -2.51052 C -0.65942 0.24461 -3.36389 H -1.15139 -0.38438 -4.09433 C -0.98459 1.58717 -3.23704 H -1.74177 2.01403 -3.88067 C -0.34214 2.40387 -2.28298 H -0.61854 3.44737 -2.21388 C 0.63444 1.90139 -1.43622 H 1.11542 2.53345 -0.70342 C 0.98477 0.54192 -1.53670 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 | -0.71 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.82 |
| 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 | -0.48 |
| 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 | -0.56 |
| SCC-DFTB-D | no | 0.56 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 8.52 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 7.07 |
| DFT TPSS/6-311++G(3df,3pd) | no | 3.32 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.43 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 2.82 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -2.03 | |
| DFT BH&H/6-311++G(d,p) | no | -0.22 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.91 |