WGG_09tripeptide 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 -1.44525 -0.79696 -3.67117 C -0.18864 -0.68052 -3.25296 O 0.62627 -1.57042 -3.39743 H -1.94283 0.01205 -3.39631 C 0.14242 0.64302 -2.57447 H -0.13066 1.46038 -3.24371 H 1.20476 0.68568 -2.36627 N -0.58314 0.81223 -1.33001 H -0.13331 0.59066 -0.45067 C -1.87528 1.17598 -1.34834 O -2.51255 1.31380 -2.40033 C -2.53957 1.44006 -0.01276 H -3.40806 0.78718 0.04968 H -2.89043 2.47113 -0.02727 N -1.71641 1.18697 1.14085 H -1.05777 1.87842 1.45669 C -1.85315 0.03189 1.85952 O -2.66365 -0.83625 1.56386 C -0.92568 -0.12134 3.05471 H -0.34337 0.79149 3.19678 N -1.64405 -0.40411 4.29127 H -2.23780 0.38139 4.53311 H -2.27469 -1.17905 4.10821 C 0.02165 -1.28779 2.75823 H -0.58322 -2.19612 2.72463 H 0.70874 -1.37879 3.60103 C 0.75802 -1.13331 1.47125 C 0.62375 -1.91736 0.34173 H -0.03749 -2.75085 0.16742 N 1.50145 -1.50242 -0.63014 H 1.48609 -1.81146 -1.59622 C 2.19969 -0.41787 -0.16818 C 3.18565 0.35516 -0.79074 H 3.53223 0.12550 -1.79042 C 3.71934 1.41279 -0.06915 H 4.48382 2.03028 -0.52041 C 3.29777 1.68706 1.24798 H 3.75026 2.51032 1.78387 C 2.33181 0.91274 1.87125 H 2.04176 1.11757 2.89436 C 1.75401 -0.15498 1.15946 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 | 0.36 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.53 |
| 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 | 0.02 |
| 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 | -0.11 |
| SCC-DFTB-D | no | 1.29 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 4.45 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 3.14 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.69 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.2 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -0.96 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.53 | |
| DFT BH&H/6-311++G(d,p) | no | 1.02 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0 |