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WG_04

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))




Structure:

34

O      0.75486     -0.31786     -3.95151
C     -0.41911     -0.87974     -3.64399
O     -1.15083     -1.35649     -4.47817
H      1.19072     -0.01023     -3.11971
C     -0.75335     -0.90357     -2.15434
H     -0.02722     -1.53755     -1.64043
H     -1.74092     -1.33680     -2.04241
N     -0.74379      0.40398     -1.52716
H     -1.59502      0.87803     -1.25559
C      0.38327      1.05791     -1.23654
O      1.50940      0.67335     -1.59403
C      0.21670      2.32187     -0.40855
H      0.66512      3.11946     -1.00221
N     -1.19408      2.62114     -0.17883
H     -1.44718      2.33743      0.76343
H     -1.36804      3.61342     -0.25683
C      1.03789      2.16852      0.89274
H      1.11429      3.15206      1.35981
H      2.04403      1.84494      0.62592
C      0.39668      1.21060      1.83948
C     -0.43316      1.55154      2.89161
H     -0.69002      2.52876      3.26900
N     -0.90897      0.41641      3.49985
H     -1.50581      0.39812      4.30790
C     -0.40090     -0.68786      2.86176
C     -0.59398     -2.04631      3.12257
H     -1.23284     -2.38261      3.92874
C      0.07190     -2.95095      2.31044
H     -0.05229     -4.01108      2.48359
C      0.91653     -2.51267      1.27121
H      1.43411     -3.24779      0.66962
C      1.10593     -1.16487      1.01025
H      1.76270     -0.84219      0.21407
C      0.42984     -0.22238      1.80655

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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 -0.27
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation 0.15
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 -0.2
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 -0.73
SCC-DFTB-D no 0.3
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges 0.06
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges 1.77
DFT TPSS/6-311++G(3df,3pd) no -3.13
DFT-D TPSS/6-311++G(3df,3pd) no -0.97
DFT B3LYP/6-311++G(3df,3pd) no -3.01
DFT M06-2X/6-311+G(2df,2p) no 0.45
DFT BH&H/6-311++G(d,p) no -1.27
DFT-D PBE/6-311++G(3df,3pd) no -1.76