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FGG_114

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: 1 h-bond, NH-O


Structure:

37

O       3.784000       1.428000      -0.288000
C       3.373000       0.316000      -0.054000
O       3.709000      -0.743000      -0.797000
H       3.297000      -1.549000      -0.404000
C       2.449000       0.007000       1.121000
H       2.226000       0.936000       1.633000
H       2.973000      -0.667000       1.802000
N       1.200000      -0.623000       0.734000
H       0.377000      -0.051000       0.603000
C       1.159000      -1.921000       0.393000
O       2.172000      -2.629000       0.337000
C      -0.195000      -2.514000       0.069000
H      -0.232000      -3.486000       0.561000
H      -0.243000      -2.687000      -1.006000
N      -1.315000      -1.684000       0.416000
H      -1.487000      -1.375000       1.363000
C      -2.248000      -1.318000      -0.499000
O      -2.210000      -1.617000      -1.686000
C      -3.354000      -0.430000       0.057000
N      -3.332000      -0.401000       1.521000
H      -3.816000      -1.212000       1.889000
H      -3.846000       0.405000       1.856000
H      -4.289000      -0.822000      -0.352000
C      -3.153000       0.978000      -0.526000
H      -3.358000       0.914000      -1.594000
H      -3.904000       1.640000      -0.087000
C      -1.775000       1.542000      -0.320000
C      -0.814000       1.426000      -1.332000
H      -1.075000       0.914000      -2.250000
C       0.462000       1.965000      -1.171000
H       1.195000       1.872000      -1.961000
C       0.798000       2.630000       0.008000
H       1.789000       3.045000       0.125000
C      -0.147000       2.737000       1.029000
H       0.103000       3.253000       1.947000
C      -1.421000       2.195000       0.866000
H      -2.152000       2.300000       1.658000

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 -0.02
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation -0.75
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 0.09
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 0.07
SCC-DFTB-D no 0.79
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges 1.74
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges 1.87
DFT TPSS/6-311++G(3df,3pd) no 0.94
DFT-D TPSS/6-311++G(3df,3pd) no -0.77
DFT B3LYP/6-311++G(3df,3pd) no 1.65
DFT M06-2X/6-311+G(2df,2p) no -0.55
DFT BH&H/6-311++G(d,p) no -0.37
DFT-D PBE/6-311++G(3df,3pd) no -0.08