WGG_01tripeptide 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:
41
O -3.01979 -1.26222 -1.35597 C -2.41969 -0.40759 -1.97690 O -2.51449 0.88202 -1.66692 H -1.91615 1.39941 -2.26496 C -1.50225 -0.73649 -3.14763 H -1.87212 -0.22734 -4.03943 H -1.53049 -1.80856 -3.30774 N -0.12815 -0.33253 -2.91476 H 0.57882 -0.99938 -2.60385 C 0.23853 0.95833 -2.95059 O -0.56080 1.88612 -3.14056 C 1.72183 1.20180 -2.72474 H 1.92079 2.24477 -2.94748 H 2.30421 0.56343 -3.39038 N 2.10359 0.92796 -1.35617 H 2.32404 1.66229 -0.69486 C 2.31169 -0.32084 -0.90694 O 2.11223 -1.33268 -1.59101 C 2.83777 -0.40123 0.52293 H 3.88271 -0.70744 0.42715 N 2.80326 0.91995 1.14988 H 3.51777 0.98767 1.86239 H 1.91067 1.04123 1.62104 C 2.06376 -1.49295 1.28100 H 2.54493 -1.64714 2.24889 H 2.14124 -2.42222 0.71777 C 0.63361 -1.10805 1.46539 C -0.40986 -1.39323 0.60295 H -0.41023 -1.99461 -0.29089 N -1.56815 -0.82505 1.06177 H -2.44401 -0.86644 0.55672 C -1.31189 -0.14600 2.21997 C -2.16517 0.59273 3.04387 H -3.21237 0.71529 2.80109 C -1.61988 1.16169 4.18421 H -2.25279 1.73952 4.84366 C -0.25716 0.99542 4.50537 H 0.12880 1.44322 5.41113 C 0.59108 0.26746 3.68680 H 1.63258 0.13832 3.95530 C 0.07290 -0.31275 2.51336 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 | -2.42 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.85 |
| 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 | -2.4 |
| 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 | -2.92 |
| SCC-DFTB-D | no | -2.69 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -4.9 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -3.35 |
| DFT TPSS/6-311++G(3df,3pd) | no | -5.48 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -3.06 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -5.55 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -1.72 | |
| DFT BH&H/6-311++G(d,p) | no | -3.81 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -3.48 |