WGG_02tripeptide 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: 2 h-bond, OH-O, NH-O Structure:
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O 1.98266 -1.14174 -2.86388 C 2.49334 -0.36484 -2.07979 O 3.72050 -0.54472 -1.60714 H 3.90076 0.15177 -0.92519 C 1.77500 0.87707 -1.56219 H 0.83196 0.98836 -2.08599 H 2.40237 1.74967 -1.75115 N 1.50999 0.80150 -0.13755 H 0.59295 0.52999 0.18916 C 2.49501 0.97468 0.75823 O 3.67306 1.16295 0.42656 C 2.10611 0.92117 2.22353 H 2.53911 1.79648 2.70359 H 2.57707 0.03341 2.64517 N 0.69323 0.83950 2.46113 H 0.09544 1.65308 2.51477 C 0.07840 -0.34817 2.69566 O 0.66784 -1.42076 2.75295 C -1.43925 -0.24520 2.83490 H -1.66853 -0.48596 3.87490 N -1.89517 1.12127 2.57180 H -2.76663 1.29641 3.05454 H -2.08629 1.23132 1.58062 C -2.06178 -1.31832 1.92298 H -3.14767 -1.27747 2.03034 H -1.72732 -2.29531 2.26886 C -1.66564 -1.12760 0.49406 C -0.60979 -1.75924 -0.14203 H 0.08293 -2.48278 0.25606 N -0.52481 -1.33755 -1.44439 H 0.22736 -1.55820 -2.08929 C -1.49655 -0.40352 -1.68017 C -1.78252 0.32096 -2.84154 H -1.19674 0.18854 -3.74212 C -2.85764 1.19582 -2.79913 H -3.10980 1.77090 -3.67939 C -3.63982 1.33586 -1.63488 H -4.48509 2.01036 -1.64695 C -3.35391 0.61991 -0.48312 H -3.98222 0.72431 0.39300 C -2.25089 -0.25574 -0.47970 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 | -2.16 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -2.28 |
| 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 | -2.15 |
| 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 | -2.53 |
| SCC-DFTB-D | no | -1.14 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -0.52 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.47 |
| DFT TPSS/6-311++G(3df,3pd) | no | -3.31 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -2.67 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -3.03 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -1.99 | |
| DFT BH&H/6-311++G(d,p) | no | -3.59 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -2.93 |