WGG_07tripeptide 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 1.30576 0.11577 3.54184 C 0.71633 0.92843 2.86112 O 1.36345 1.82927 2.12422 H 0.69539 2.39970 1.66258 C -0.80871 0.99897 2.78857 H -1.12975 1.96535 3.18095 H -1.21527 0.20408 3.40305 N -1.33309 0.85460 1.43989 H -1.66099 -0.05810 1.14478 C -1.21500 1.84189 0.54187 O -0.63128 2.90807 0.80003 C -1.75718 1.59177 -0.84359 H -2.37931 2.44282 -1.12447 H -2.34835 0.68013 -0.91346 N -0.60664 1.45586 -1.70958 H 0.28993 1.83659 -1.43441 C -0.58588 0.57129 -2.72873 O -1.57178 -0.02891 -3.14731 C 0.80602 0.30363 -3.28081 H 0.69879 0.20341 -4.36418 N 1.74871 1.34354 -2.87352 H 1.63132 2.16890 -3.44995 H 2.69838 1.02384 -3.02054 C 1.25744 -1.06033 -2.72781 H 2.26890 -1.25282 -3.09573 H 0.60976 -1.81943 -3.16776 C 1.22054 -1.17985 -1.23820 C 2.24772 -0.91695 -0.35258 H 3.24141 -0.54769 -0.54728 N 1.85652 -1.21334 0.92880 H 2.36224 -0.97891 1.76979 C 0.56049 -1.65328 0.91316 C -0.25698 -2.08399 1.96235 H 0.10897 -2.10972 2.97918 C -1.55929 -2.44883 1.64560 H -2.22374 -2.78292 2.43158 C -2.02757 -2.40440 0.31416 H -3.04768 -2.69769 0.10452 C -1.20073 -2.01724 -0.73212 H -1.57252 -1.98840 -1.74743 C 0.12127 -1.63331 -0.44208 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 | -0.05 |
| 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 | 0.77 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -0.81 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.91 |
| DFT TPSS/6-311++G(3df,3pd) | no | 2.15 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.14 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 2.71 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.65 | |
| DFT BH&H/6-311++G(d,p) | no | -0.02 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.79 |