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FGG_215

tripeptide Phe-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:

37

O       3.045000      -2.140000       0.347000
C       2.938000      -0.975000       0.040000
O       3.107000      -0.546000      -1.212000
H       3.057000       0.441000      -1.218000
C       2.648000       0.113000       1.073000
H       3.556000       0.710000       1.190000
H       2.428000      -0.379000       2.015000
N       1.542000       0.998000       0.747000
H       0.699000       0.998000       1.313000
C       1.653000       1.952000      -0.189000
O       2.638000       2.061000      -0.932000
C       0.477000       2.912000      -0.283000
H       0.690000       3.604000      -1.091000
H       0.391000       3.461000       0.656000
N      -0.779000       2.244000      -0.545000
H      -1.200000       2.235000      -1.464000
C      -1.510000       1.683000       0.434000
O      -1.132000       1.622000       1.609000
C      -2.861000       1.137000      -0.017000
N      -2.916000       1.083000      -1.477000
H      -3.878000       1.061000      -1.789000
H      -2.486000       0.219000      -1.794000
H      -3.597000       1.875000       0.314000
C      -3.157000      -0.194000       0.702000
H      -3.157000      -0.010000       1.776000
H      -4.159000      -0.513000       0.411000
C      -2.146000      -1.248000       0.357000
C      -2.260000      -2.008000      -0.814000
H      -3.146000      -1.908000      -1.431000
C      -1.265000      -2.915000      -1.179000
H      -1.368000      -3.487000      -2.091000
C      -0.147000      -3.088000      -0.367000
H       0.639000      -3.774000      -0.650000
C      -0.046000      -2.374000       0.826000
H       0.810000      -2.532000       1.466000
C      -1.032000      -1.459000       1.180000
H      -0.955000      -0.901000       2.104000

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 -0.76
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation -0.77
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 -0.29
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 -0.59
SCC-DFTB-D no -1.09
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges -3.28
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges -2.44
DFT TPSS/6-311++G(3df,3pd) no -1.25
DFT-D TPSS/6-311++G(3df,3pd) no -1.26
DFT B3LYP/6-311++G(3df,3pd) no -0.73
DFT M06-2X/6-311+G(2df,2p) no -0.06
DFT BH&H/6-311++G(d,p) no -1.49
DFT-D PBE/6-311++G(3df,3pd) no -1.23