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WGG_13

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: 1 h-bond, OH-O


Structure:

41

O     -1.50023      2.30969      1.66163
C     -0.70619      3.00699      0.84908
O      0.22587      3.65805      1.26973
H     -2.20374      1.87240      1.11660
C     -1.06164      2.92482     -0.63552
H     -0.33642      3.50772     -1.19142
H     -2.05755      3.34743     -0.77860
N     -1.05970      1.56616     -1.15504
H     -0.23122      1.23572     -1.63710
C     -2.03445      0.70378     -0.84160
O     -2.96837      1.00073     -0.07691
C     -1.92716     -0.70007     -1.38395
H     -1.12406     -0.82190     -2.10772
H     -2.87625     -0.96479     -1.85203
N     -1.63308     -1.53814     -0.23991
H     -1.94691     -1.22822      0.66483
C     -0.82342     -2.61756     -0.32846
O     -0.44253     -3.08768     -1.39677
C     -0.32926     -3.16119      0.99618
H     -0.93336     -2.75721      1.81211
N     -0.46836     -4.60798      0.96497
H      0.12032     -5.02721      1.67480
H     -0.12398     -4.92795      0.06538
C      1.12627     -2.66751      1.17058
H      1.72101     -3.15628      0.39552
H      1.48542     -3.03422      2.13508
C      1.30683     -1.18674      1.08311
C      1.27239     -0.27558      2.12195
H      1.10105     -0.44293      3.17322
N      1.53064      0.98841      1.65255
H      1.43240      1.84499      2.17642
C      1.72002      0.93585      0.29803
C      2.03356      1.95306     -0.60882
H      2.16769      2.97319     -0.27754
C      2.14409      1.59991     -1.94774
H      2.38405      2.35998     -2.67955
C      1.96606      0.26381     -2.36898
H      2.06338      0.02543     -3.41980
C      1.69764     -0.75176     -1.46075
H      1.57104     -1.77216     -1.79636
C      1.57193     -0.42435     -0.09850

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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 1.82
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation 1.27
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 1.75
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 2.14
SCC-DFTB-D no 2.52
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges 4.57
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges 2.42
DFT TPSS/6-311++G(3df,3pd) no 3.53
DFT-D TPSS/6-311++G(3df,3pd) no 2.3
DFT B3LYP/6-311++G(3df,3pd) no 3.79
DFT M06-2X/6-311+G(2df,2p) no 1.09
DFT BH&H/6-311++G(d,p) no 2.64
DFT-D PBE/6-311++G(3df,3pd) no 2.51