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GFA_16

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: P26, 2 h-bond, OH-O, NH-O


Structure:

40

O     -5.02826      0.25885     -1.62397
C     -4.25024      0.42846     -0.71420
O     -4.09678      1.61216     -0.11553
H     -3.42062      1.53234      0.60411
C     -3.43338     -0.73661     -0.14616
C     -4.03361     -1.20852      1.17638
H     -3.50862     -2.09748      1.52077
H     -3.95569     -0.43786      1.93872
H     -5.08372     -1.45439      1.02986
H     -3.52645     -1.52728     -0.88527
N     -2.00120     -0.46724     -0.03288
H     -1.35119     -1.00106     -0.61504
C     -1.44614      0.40437      0.81518
O     -2.07987      1.20903      1.51822
C      0.07526      0.44238      0.84393
H      0.32007      0.94326      1.77799
N      0.73781     -0.85231      0.89851
H      1.47959     -0.96302      1.58260
C      0.91636     -1.66602     -0.16085
O      0.21638     -1.66157     -1.17878
C      2.07437     -2.63791     -0.00598
H      2.47901     -2.78261     -1.00977
H      1.65904     -3.59298      0.31702
N      3.03051     -2.16823      0.99168
H      3.64226     -1.46949      0.58205
H      3.61519     -2.92798      1.31189
C      0.60248      1.30722     -0.32605
H      0.18135      0.94933     -1.26414
H      0.25088      2.32725     -0.16390
C      2.10105      1.23497     -0.37521
C      2.74306      0.51127     -1.38462
H      2.15071      0.06954     -2.17601
C      4.12923      0.35334     -1.37725
H      4.61181     -0.20035     -2.17176
C      4.89057      0.91236     -0.35157
H      5.96536      0.79262     -0.34425
C      4.26040      1.64526      0.65474
H      4.84599      2.09446      1.44527
C      2.87710      1.80535      0.63934
H      2.39506      2.37972      1.42190

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 0.69
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation 0.31
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 1.19
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 1.18
SCC-DFTB-D no 0.51
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges -2.42
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges -0.62
DFT TPSS/6-311++G(3df,3pd) no 0.32
DFT-D TPSS/6-311++G(3df,3pd) no -1.36
DFT B3LYP/6-311++G(3df,3pd) no 1.64
DFT M06-2X/6-311+G(2df,2p) no 1.08
DFT BH&H/6-311++G(d,p) no -0.17
DFT-D PBE/6-311++G(3df,3pd) no -0.14