GGF_08tripeptide 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 -3.98415 -0.77643 -0.59951 C -2.81268 -0.95550 0.05414 O -2.31790 -2.04153 0.24095 H -4.28782 -1.66636 -0.83472 C -2.22875 0.36558 0.49219 H -2.98747 0.87601 1.09027 N -1.07115 0.08601 1.29764 H -0.65960 -0.84629 1.27033 C -0.39406 1.08257 1.90822 O -0.76369 2.25494 1.92055 C 0.88949 0.62322 2.59151 H 0.66339 -0.19294 3.27947 H 1.28510 1.46927 3.14405 N 1.88401 0.16509 1.64419 H 2.68234 0.72805 1.38809 C 1.85561 -1.07701 1.12843 O 0.96274 -1.89523 1.35669 C 3.03291 -1.42514 0.23565 H 2.61554 -1.90558 -0.65113 H 3.60541 -2.18163 0.77146 N 3.88632 -0.27264 -0.04540 H 3.56750 0.18429 -0.89005 H 4.83878 -0.56800 -0.20777 C -1.91794 1.27696 -0.71940 H -2.77173 1.24761 -1.39640 H -1.81928 2.29050 -0.33834 C -0.65157 0.88672 -1.42446 C 0.47346 1.71133 -1.33715 H 0.41376 2.61879 -0.74928 C 1.65014 1.38845 -2.01106 H 2.49718 2.06102 -1.96192 C 1.72707 0.21348 -2.75840 H 2.63315 -0.03502 -3.29603 C 0.61978 -0.63211 -2.82845 H 0.66965 -1.54412 -3.40787 C -0.56100 -0.29258 -2.17278 H -1.42172 -0.94295 -2.26130 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 | 0.49 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.31 |
| 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 | 0.23 |
| 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 | 0.48 |
| SCC-DFTB-D | no | 0.37 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 2.51 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.3 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.39 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.18 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.88 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.43 | |
| DFT BH&H/6-311++G(d,p) | no | 1.23 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.98 |