WGG_08tripeptide 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, OH-O, NH-O Structure:
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O 0.46590 3.20973 2.01925 C 0.68983 3.05568 0.83656 O -0.23969 3.29415 -0.08784 H 0.10882 3.00255 -0.97271 C 2.02789 2.55769 0.30589 H 2.70682 2.46273 1.14573 H 2.42349 3.28814 -0.40307 N 1.91999 1.26663 -0.35102 H 2.34751 0.43436 0.05112 C 1.36445 1.14378 -1.56563 O 0.81312 2.08405 -2.15675 C 1.48257 -0.23264 -2.19936 H 2.53873 -0.46139 -2.34589 H 0.98704 -0.18524 -3.16373 N 0.89438 -1.30235 -1.42033 H -0.07198 -1.54597 -1.58212 C 1.52071 -1.84603 -0.35673 O 2.61226 -1.43637 0.05465 C 0.81169 -3.00033 0.32348 H 0.02745 -3.36799 -0.33808 N 1.79551 -4.06106 0.49888 H 2.61301 -3.65385 0.94132 H 1.42958 -4.75876 1.13598 C 0.16944 -2.48994 1.62948 H 0.97562 -2.28439 2.33703 H -0.43336 -3.30372 2.04335 C -0.63660 -1.25212 1.42172 C -0.41880 -0.03242 2.03167 H 0.28621 0.23274 2.80318 N -1.27206 0.90922 1.51870 H -1.24667 1.88790 1.76469 C -2.03159 0.34139 0.53456 C -2.97599 0.91733 -0.31833 H -3.21314 1.97106 -0.25876 C -3.58421 0.09039 -1.25085 H -4.31578 0.50456 -1.93088 C -3.27227 -1.28195 -1.32421 H -3.78402 -1.90132 -2.04854 C -2.33227 -1.85362 -0.47822 H -2.13236 -2.91688 -0.53061 C -1.67596 -1.03711 0.46365 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 | 0.54 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.85 |
| 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 | 0.43 |
| 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 | 0.48 |
| SCC-DFTB-D | no | -1.28 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.42 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.07 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.68 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.04 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -0.89 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 1.08 | |
| DFT BH&H/6-311++G(d,p) | no | 0.94 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.31 |