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WG_14

dipeptide Trp-Gly, 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))

Tags: P26


Structure:

34

O      0.39444      2.33042      2.57271
C      0.89858      1.30331      1.86669
O      1.76525      1.42204      1.02919
H      0.83017      3.12527      2.22950
C      0.27500     -0.00250      2.28092
H     -0.81031      0.07490      2.23766
H      0.54605     -0.19570      3.32129
N      0.72858     -1.04054      1.39384
H      1.49527     -0.78992      0.78575
C     -0.11904     -2.01868      0.99342
O     -1.20588     -2.22554      1.52619
C      0.33807     -2.82725     -0.20710
H      1.42323     -2.74725     -0.30821
N     -0.02905     -4.21288      0.03167
H     -0.95481     -4.21321      0.44816
H     -0.09305     -4.71100     -0.84763
C     -0.30850     -2.20894     -1.46921
H     -1.39188     -2.29987     -1.36178
H     -0.01297     -2.82278     -2.32369
C      0.07375     -0.78540     -1.69886
C      1.17100     -0.32615     -2.40034
H      1.91321     -0.88114     -2.95148
N      1.21755      1.04611     -2.34874
H      1.93624      1.61658     -2.75760
C      0.16452      1.51020     -1.60554
C     -0.19307      2.81400     -1.25811
H      0.38342      3.66682     -1.59277
C     -1.31519      2.97515     -0.45817
H     -1.62476      3.97098     -0.17047
C     -2.06606      1.86503     -0.02076
H     -2.93481      2.03054      0.60218
C     -1.71370      0.57061     -0.37193
H     -2.29265     -0.27435     -0.02077
C     -0.57823      0.37646     -1.17784

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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 0.68
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation 0.55
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 0.41
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 0.53
SCC-DFTB-D no 0.12
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges 5.69
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges 1.1
DFT TPSS/6-311++G(3df,3pd) no 2.07
DFT-D TPSS/6-311++G(3df,3pd) no 1.53
DFT B3LYP/6-311++G(3df,3pd) no 1.31
DFT M06-2X/6-311+G(2df,2p) no 0.09
DFT BH&H/6-311++G(d,p) no 1.77
DFT-D PBE/6-311++G(3df,3pd) no 1.17