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WG_07

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      2.32132      0.53962      2.52641
C      1.18070      0.90914      1.90787
O      1.13529      1.71874      1.01123
H      3.03134      1.00480      2.05850
C     -0.01389      0.22031      2.52352
H     -0.10495      0.56471      3.55642
H      0.14948     -0.85551      2.55037
N     -1.18862      0.48105      1.74736
H     -1.34735      1.40231      1.36582
C     -1.90651     -0.52023      1.19370
O     -1.80833     -1.70226      1.51414
C     -2.83011     -0.08675      0.06084
H     -3.82113     -0.46649      0.30952
N     -2.88931      1.36642     -0.07160
H     -2.22616      1.66210     -0.78290
H     -3.80760      1.65680     -0.37830
C     -2.33828     -0.80038     -1.22280
H     -3.08313     -0.64055     -2.00515
H     -2.28399     -1.87000     -1.02127
C     -1.01384     -0.27158     -1.66443
C     -0.81527      0.76252     -2.56152
H     -1.53612      1.28863     -3.16738
N      0.52398      1.04924     -2.65877
H      0.92423      1.76008     -3.24487
C      1.22783      0.21582     -1.82842
C      2.60016      0.13974     -1.58543
H      3.29914      0.80145     -2.08040
C      3.03500     -0.82041     -0.68431
H      4.09272     -0.91557     -0.47714
C      2.12332     -1.68497     -0.04599
H      2.49883     -2.42701      0.64590
C      0.75993     -1.60584     -0.28442
H      0.07000     -2.26975      0.21808
C      0.28759     -0.63450     -1.18565

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 -0.01
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation -0.45
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 -0.06
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 -0.06
SCC-DFTB-D no 0.45
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges 3.78
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges 2.01
DFT TPSS/6-311++G(3df,3pd) no 1.5
DFT-D TPSS/6-311++G(3df,3pd) no 0.9
DFT B3LYP/6-311++G(3df,3pd) no 1.14
DFT M06-2X/6-311+G(2df,2p) no -0.29
DFT BH&H/6-311++G(d,p) no 0.03
DFT-D PBE/6-311++G(3df,3pd) no 0.33