GFA_05tripeptide 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)) Structure:
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O -2.00681 1.45437 -1.71698 C -2.25313 0.42373 -2.29729 O -2.83146 0.37393 -3.51554 H -2.97136 1.29620 -3.77870 C -2.02796 -0.97779 -1.75415 C -3.33003 -1.50480 -1.16322 H -3.18526 -2.52025 -0.80096 H -3.64318 -0.87741 -0.32825 H -4.11509 -1.50672 -1.91492 H -1.70744 -1.60046 -2.58740 N -1.00285 -0.97607 -0.74153 H -1.29368 -0.86992 0.22028 C 0.24031 -0.53325 -1.07168 O 0.58169 -0.34430 -2.23381 C 1.16372 -0.27490 0.10554 H 1.17057 -1.13968 0.77275 N 2.48676 -0.07172 -0.41185 H 2.61974 0.03596 -1.40924 C 3.55982 -0.19079 0.39539 O 3.48172 -0.42062 1.60118 C 4.90268 -0.03676 -0.29938 H 5.32663 -1.03854 -0.36562 H 5.54060 0.53319 0.37925 N 4.77746 0.51012 -1.64666 H 4.70563 1.51861 -1.61275 H 5.59911 0.29525 -2.19394 C 0.68214 0.94937 0.92270 H 1.53682 1.26128 1.52287 H 0.42118 1.75653 0.23680 C -0.47016 0.61873 1.82706 C -1.75206 1.13238 1.60402 H -1.91442 1.79974 0.76799 C -2.81365 0.77260 2.43467 H -3.79906 1.18127 2.25371 C -2.60657 -0.10697 3.49576 H -3.42982 -0.38655 4.13882 C -1.33017 -0.61896 3.72948 H -1.16026 -1.29403 4.55729 C -0.27017 -0.25738 2.90190 H 0.72534 -0.64490 3.08653 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 | 0.38 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.44 |
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 | -0.11 |
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 | -0.19 |
SCC-DFTB-D | no | 0.99 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 3.2 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 2.38 |
DFT TPSS/6-311++G(3df,3pd) | no | 1.07 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | 1.79 | |
DFT B3LYP/6-311++G(3df,3pd) | no | 0.13 | |
DFT M06-2X/6-311+G(2df,2p) | no | -0.2 | |
DFT BH&H/6-311++G(d,p) | no | 1.1 | |
DFT-D PBE/6-311++G(3df,3pd) | no | 0.95 |