WGG_14tripeptide 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: 1 h-bond, OH-O Structure:
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O -1.30567 -3.54375 -0.11450 C -0.71848 -2.86079 -0.92684 O -1.36823 -2.11773 -1.82101 H -0.70214 -1.65886 -2.39565 C 0.80638 -2.78891 -1.00373 H 1.12275 -3.17991 -1.97236 H 1.21602 -3.40549 -0.21214 N 1.33202 -1.44079 -0.85981 H 1.66047 -1.14603 0.05281 C 1.21083 -0.54150 -1.84566 O 0.62434 -0.79800 -2.91074 C 1.75411 0.84364 -1.59565 H 2.37434 1.12500 -2.44789 H 2.34701 0.91294 -0.68525 N 0.60369 1.70917 -1.45699 H -0.29393 1.43359 -1.83481 C 0.58498 2.72797 -0.57192 O 1.57264 3.14668 0.02524 C -0.80635 3.28032 -0.30180 H -0.69907 4.36380 -0.20330 N -1.75183 2.87110 -1.33822 H -2.70053 3.01688 -1.01523 H -1.63802 3.44725 -2.16423 C -1.25262 2.72873 1.06422 H -2.26285 3.09752 1.26135 H -0.60073 3.16784 1.82013 C -1.21732 1.23868 1.18289 C -2.24648 0.35409 0.92470 H -3.24119 0.54963 0.55871 N -1.85505 -0.92776 1.21869 H -2.36257 -1.76804 0.98542 C -0.55765 -0.91344 1.65415 C 0.26081 -1.96323 2.08137 H -0.10581 -2.97975 2.10880 C 1.56408 -1.64728 2.44350 H 2.22846 -2.43370 2.77662 C 2.03253 -0.31587 2.39956 H 3.05331 -0.10675 2.69088 C 1.20541 0.73084 2.01432 H 1.57760 1.74598 1.98549 C -0.11779 0.44159 1.63393 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 | -0.04 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.91 |
| 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 | -0.01 |
| 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 | 0.42 |
| SCC-DFTB-D | no | 0.78 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -0.86 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.97 |
| DFT TPSS/6-311++G(3df,3pd) | no | 2.16 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.15 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 2.73 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.65 | |
| DFT BH&H/6-311++G(d,p) | no | -0.01 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.8 |