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FGG_470

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, 1 h-bond, OH-O


Structure:

37

O      -2.447000       0.883000       1.775000
C      -2.938000       0.993000       0.676000
O      -3.762000       2.004000       0.328000
H      -3.856000       2.552000       1.122000
C      -2.717000       0.061000      -0.480000
H      -2.303000       0.635000      -1.314000
H      -3.681000      -0.319000      -0.820000
N      -1.847000      -1.008000      -0.082000
H      -1.362000      -0.963000       0.808000
C      -1.536000      -1.979000      -0.971000
O      -2.023000      -2.045000      -2.095000
C      -0.512000      -2.983000      -0.459000
H      -0.462000      -3.796000      -1.176000
H      -0.819000      -3.365000       0.515000
N       0.801000      -2.387000      -0.322000
H       1.518000      -2.495000      -1.025000
C       1.152000      -1.689000       0.771000
O       0.390000      -1.472000       1.717000
C       2.598000      -1.195000       0.775000
N       3.202000      -1.359000      -0.546000
H       2.985000      -0.548000      -1.117000
H       4.209000      -1.398000      -0.467000
H       3.124000      -1.859000       1.465000
C       2.656000       0.233000       1.350000
H       2.164000       0.226000       2.322000
H       3.706000       0.496000       1.498000
C       2.002000       1.231000       0.439000
C       0.641000       1.534000       0.565000
H       0.068000       1.082000       1.364000
C       0.033000       2.430000      -0.311000
H      -1.013000       2.681000      -0.189000
C       0.767000       3.026000      -1.337000
H       0.290000       3.720000      -2.015000
C       2.123000       2.739000      -1.467000
H       2.707000       3.211000      -2.246000
C       2.734000       1.853000      -0.580000
H       3.798000       1.661000      -0.663000

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 0.47
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation 0.49
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 0.24
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 0.1
SCC-DFTB-D no 0.17
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges 3.37
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges 1.78
DFT TPSS/6-311++G(3df,3pd) no 0.89
DFT-D TPSS/6-311++G(3df,3pd) no 1.28
DFT B3LYP/6-311++G(3df,3pd) no 0.06
DFT M06-2X/6-311+G(2df,2p) no 0.42
DFT BH&H/6-311++G(d,p) no 0.83
DFT-D PBE/6-311++G(3df,3pd) no 0.78