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WGG_06

tripeptide Trp-Gly-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, 2 h-bond, OH-O, NH-O


Structure:

41

O     -1.78047     -3.44014      0.00012
C     -0.63353     -3.17132      0.29468
O      0.34282     -3.17739     -0.60940
H      1.17306     -2.83066     -0.18519
C     -0.21642     -2.78650      1.70723
H      0.55191     -3.48351      2.04977
H     -1.08899     -2.86792      2.34553
N      0.29651     -1.43089      1.79603
H     -0.20748     -0.70908      2.31218
C      1.51738     -1.11533      1.34197
O      2.22751     -1.90328      0.69940
C      2.01993      0.26938      1.72569
H      2.99851      0.38775      1.27183
H      2.12162      0.30075      2.81228
N      1.17828      1.36977      1.30989
H      1.41473      1.91634      0.49259
C      0.02593      1.68801      1.92380
O     -0.46216      1.03019      2.85071
C     -0.67767      2.91458      1.37296
H     -1.14910      3.39687      2.23402
N      0.26535      3.77848      0.66504
H      0.86628      4.25744      1.32646
H     -0.24760      4.49863      0.17013
C     -1.79768      2.45146      0.41564
H     -2.10408      3.32127     -0.17432
H     -2.65541      2.16765      1.02618
C     -1.45158      1.29081     -0.45893
C     -2.07117      0.05862     -0.36456
H     -2.87156     -0.25185      0.28827
N     -1.53300     -0.81199     -1.27202
H     -1.77651     -1.78961     -1.34040
C     -0.52908     -0.18348     -1.95672
C      0.32999     -0.68711     -2.93640
H      0.26805     -1.71913     -3.25361
C      1.26704      0.18265     -3.47082
H      1.95156     -0.17257     -4.22893
C      1.34230      1.52253     -3.04136
H      2.07821      2.17781     -3.48811
C      0.49603      2.01877     -2.06144
H      0.58006      3.04447     -1.73359
C     -0.45922      1.15953     -1.48475

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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 0.11
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation 0.28
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 0.18
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 0.23
SCC-DFTB-D no -2.22
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges -4.58
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges -3.16
DFT TPSS/6-311++G(3df,3pd) no -0.77
DFT-D TPSS/6-311++G(3df,3pd) no -0.91
DFT B3LYP/6-311++G(3df,3pd) no -0.85
DFT M06-2X/6-311+G(2df,2p) no 0.59
DFT BH&H/6-311++G(d,p) no -0.54
DFT-D PBE/6-311++G(3df,3pd) no -1.06