WGG_06tripeptide 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 -1.78047 -3.44014 0.00012 C -0.63353 -3.17132 0.29468 O 0.34282 -3.17739 -0.60940 H 1.17306 -2.83066 -0.18519 C -0.21642 -2.78650 1.70723 H 0.55191 -3.48351 2.04977 H -1.08899 -2.86792 2.34553 N 0.29651 -1.43089 1.79603 H -0.20748 -0.70908 2.31218 C 1.51738 -1.11533 1.34197 O 2.22751 -1.90328 0.69940 C 2.01993 0.26938 1.72569 H 2.99851 0.38775 1.27183 H 2.12162 0.30075 2.81228 N 1.17828 1.36977 1.30989 H 1.41473 1.91634 0.49259 C 0.02593 1.68801 1.92380 O -0.46216 1.03019 2.85071 C -0.67767 2.91458 1.37296 H -1.14910 3.39687 2.23402 N 0.26535 3.77848 0.66504 H 0.86628 4.25744 1.32646 H -0.24760 4.49863 0.17013 C -1.79768 2.45146 0.41564 H -2.10408 3.32127 -0.17432 H -2.65541 2.16765 1.02618 C -1.45158 1.29081 -0.45893 C -2.07117 0.05862 -0.36456 H -2.87156 -0.25185 0.28827 N -1.53300 -0.81199 -1.27202 H -1.77651 -1.78961 -1.34040 C -0.52908 -0.18348 -1.95672 C 0.32999 -0.68711 -2.93640 H 0.26805 -1.71913 -3.25361 C 1.26704 0.18265 -3.47082 H 1.95156 -0.17257 -4.22893 C 1.34230 1.52253 -3.04136 H 2.07821 2.17781 -3.48811 C 0.49603 2.01877 -2.06144 H 0.58006 3.04447 -1.73359 C -0.45922 1.15953 -1.48475 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 | 0.11 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.28 |
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 | 0.18 |
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 | 0.23 |
SCC-DFTB-D | no | -2.22 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -4.58 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -3.16 |
DFT TPSS/6-311++G(3df,3pd) | no | -0.77 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | -0.91 | |
DFT B3LYP/6-311++G(3df,3pd) | no | -0.85 | |
DFT M06-2X/6-311+G(2df,2p) | no | 0.59 | |
DFT BH&H/6-311++G(d,p) | no | -0.54 | |
DFT-D PBE/6-311++G(3df,3pd) | no | -1.06 |