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GFA_05

tripeptide Gly-Phe-Ala, neutral, COOH and NH2 endings

From 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:

40

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..



Energies:

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