GGF_06tripeptide Gly-Gly-Phe, 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, NH-O Structure:
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O -0.55497 1.55657 4.06146 C -0.38450 0.52584 3.46008 O -0.60418 -0.67765 4.01663 H -0.41462 -1.32861 3.31891 C 0.12423 0.48986 2.01802 H 1.19047 0.71453 2.08052 N 0.00848 -0.82698 1.42260 H -0.85392 -1.04372 0.91398 C 1.11980 -1.46964 0.93505 O 2.26871 -1.16981 1.22036 C 0.76880 -2.59742 -0.02658 H -0.00907 -3.22970 0.40344 H 1.66478 -3.18386 -0.20107 N 0.29173 -2.06837 -1.28809 H 0.88512 -2.00254 -2.10511 C -0.96412 -1.62225 -1.45800 O -1.81089 -1.58132 -0.55837 C -1.29025 -1.18932 -2.87456 H -1.90673 -0.29275 -2.79179 H -1.91600 -1.97624 -3.29612 N -0.08794 -1.03172 -3.68641 H 0.26635 -0.08721 -3.58507 H -0.29923 -1.16822 -4.66499 C -0.60596 1.54017 1.18666 H -1.67130 1.29640 1.16954 H -0.51508 2.49307 1.71010 C -0.10858 1.67354 -0.22926 C -0.99988 2.08060 -1.22817 H -2.04334 2.22553 -0.97621 C -0.56362 2.32193 -2.52919 H -1.26716 2.65851 -3.27933 C 0.78030 2.14110 -2.85828 H 1.12869 2.34521 -3.86244 C 1.67128 1.69907 -1.88102 H 2.71373 1.54557 -2.12579 C 1.23159 1.47129 -0.57747 H 1.94584 1.13658 0.16260 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 | 0.58 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.6 |
| 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 | 1.05 |
| 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 | 0.59 |
| SCC-DFTB-D | no | 0.51 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 3.17 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 3.43 |
| DFT TPSS/6-311++G(3df,3pd) | no | 0.07 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.14 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.86 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 1.59 | |
| DFT BH&H/6-311++G(d,p) | no | 0.43 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.32 |