GFA_11tripeptide Gly-Phe-Ala, 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:
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O -5.15272 0.53849 -0.15388 C -4.00327 0.90713 -0.15095 O -3.60085 1.98907 0.52866 H -2.63025 2.10241 0.40206 C -2.89239 0.19199 -0.93105 C -3.43550 -0.98731 -1.70858 H -4.22499 -0.66042 -2.37870 H -2.64022 -1.45287 -2.28738 H -3.86280 -1.72164 -1.02888 H -2.44823 0.93061 -1.60386 N -1.83249 -0.26443 -0.03931 H -1.77589 -1.25088 0.21979 C -0.89602 0.55823 0.44976 O -0.93535 1.78982 0.30475 C 0.20337 -0.14169 1.25702 H -0.30367 -0.57921 2.12281 N 0.82143 -1.23046 0.52398 H 1.75690 -1.11791 0.14630 C 0.27960 -2.45281 0.39823 O -0.85671 -2.75279 0.77975 C 1.18380 -3.48057 -0.26120 H 0.55557 -4.06316 -0.93707 H 1.50180 -4.15522 0.53319 N 2.35972 -2.87354 -0.87582 H 3.12764 -3.52859 -0.90677 H 2.16730 -2.60283 -1.83114 C 1.27919 0.83814 1.74077 H 0.77647 1.74789 2.06377 H 1.76960 0.39357 2.60702 C 2.31813 1.14520 0.69484 C 3.52746 0.44044 0.69322 H 3.71764 -0.28798 1.47280 C 4.49161 0.66978 -0.28688 H 5.42058 0.11627 -0.26829 C 4.25823 1.61593 -1.28125 H 5.00468 1.80149 -2.04134 C 3.06079 2.33069 -1.28435 H 2.87778 3.07435 -2.04822 C 2.09625 2.09736 -0.30728 H 1.16529 2.64606 -0.31322 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 | -0.06 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.2 |
| 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 | 0.35 |
| 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 | 0.11 |
| SCC-DFTB-D | no | -1.09 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -1.55 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.51 |
| DFT TPSS/6-311++G(3df,3pd) | no | -1.76 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.58 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -1.12 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.38 | |
| DFT BH&H/6-311++G(d,p) | no | -1.45 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.8 |