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GFA_10

tripeptide Gly-Phe-Ala, 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:

40

O     -0.41823      1.60875     -3.74723
C     -0.28988      1.85548     -2.57226
O     -1.31646      2.26935     -1.81637
H     -1.00550      2.38812     -0.88884
C      1.05013      1.73025     -1.83099
C      2.16083      1.33165     -2.77782
H      2.24139      2.05283     -3.58560
H      3.10779      1.27938     -2.24443
H      1.93843      0.36271     -3.22320
H      1.25888      2.69437     -1.36224
N      0.96537      0.74565     -0.75649
H      1.25218     -0.20025     -0.96993
C      0.28198      0.95259      0.38138
O     -0.28683      2.02451      0.63831
C      0.18980     -0.23120      1.32038
H      1.11533     -0.80865      1.30448
N     -0.01843      0.25826      2.65233
H     -0.44339      1.16357      2.80403
C      0.25472     -0.52287      3.72004
O      0.72289     -1.65474      3.63228
C     -0.07948      0.10402      5.06352
H      0.72845     -0.17020      5.74450
H     -0.97720     -0.40129      5.41889
N     -0.35246      1.53489      4.96206
H     -0.91298      1.84522      5.74315
H      0.50951      2.06330      4.99508
C     -0.96053     -1.16613      0.86598
H     -1.01034     -1.96664      1.60451
H     -1.89362     -0.60151      0.89625
C     -0.69917     -1.70105     -0.50936
C      0.32583     -2.63412     -0.70857
H      0.83398     -3.05592      0.15131
C      0.69630     -3.01681     -1.99705
H      1.48967     -3.73867     -2.13730
C      0.04371     -2.46991     -3.10244
H      0.33589     -2.75924     -4.10256
C     -0.99160     -1.55506     -2.91439
H     -1.49559     -1.11822     -3.76488
C     -1.35964     -1.17704     -1.62447
H     -2.14453     -0.44403     -1.48411

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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 -0.62
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation -1.08
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 -0.56
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 -0.47
SCC-DFTB-D no -0.31
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges 1.14
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges 0.74
DFT TPSS/6-311++G(3df,3pd) no 0.12
DFT-D TPSS/6-311++G(3df,3pd) no -1.02
DFT B3LYP/6-311++G(3df,3pd) no 0.59
DFT M06-2X/6-311+G(2df,2p) no -1.01
DFT BH&H/6-311++G(d,p) no -0.63
DFT-D PBE/6-311++G(3df,3pd) no -0.77