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GGF_02

tripeptide Gly-Gly-Phe, 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      1.86491     -2.65909      0.78072
C      0.84807     -2.90817     -0.06805
O      0.95713     -3.62188     -1.03845
H      2.62555     -3.14497      0.42632
C     -0.44301     -2.23455      0.35648
H     -0.99680     -2.99293      0.92042
N     -0.17014     -1.11798      1.22671
H      0.75873     -0.70173      1.25943
C     -1.17312     -0.45130      1.83770
O     -2.35210     -0.79496      1.80472
C     -0.69698      0.78789      2.59089
H      0.08575      0.50408      3.29610
H     -1.54752      1.18930      3.13214
N     -0.17388      1.80934      1.70647
H     -0.70295      2.63750      1.47136
C      1.06777      1.75618      1.19687
O      1.85168      0.82030      1.38082
C      1.47066      2.96454      0.37171
H      1.94747      2.57622     -0.53007
H      2.24037      3.47879      0.94658
N      0.35427      3.87286      0.12175
H     -0.09664      3.62079     -0.74835
H      0.68370      4.82283      0.02413
C     -1.29749     -1.86107     -0.86806
H     -1.23449     -2.68650     -1.57665
H     -2.32713     -1.76619     -0.53240
C     -0.86185     -0.57088     -1.50138
C     -1.65761      0.57086     -1.37249
H     -2.57916      0.50641     -0.80734
C     -1.28939      1.77133     -1.97836
H     -1.94137      2.63238     -1.90055
C     -0.09715      1.85407     -2.69705
H      0.18591      2.77890     -3.18345
C      0.71786      0.72734     -2.81015
H      1.63932      0.78043     -3.37443
C      0.33365     -0.47673     -2.22444
H      0.95118     -1.35650     -2.35194

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 0.93
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) no cc-pVTZ to cc-pVQZ extrapolation 0.87
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 0.88
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 1.04
SCC-DFTB-D no -0.17
AMBER ff99 (HF/6-31G* RESP charges) no HF/6-31G* RESP charges 2.34
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) no B3LYP/cc-pVTZ RESP charges 3.07
DFT TPSS/6-311++G(3df,3pd) no 1.57
DFT-D TPSS/6-311++G(3df,3pd) no 1.31
DFT B3LYP/6-311++G(3df,3pd) no 1.19
DFT M06-2X/6-311+G(2df,2p) no 0.95
DFT BH&H/6-311++G(d,p) no 1.07
DFT-D PBE/6-311++G(3df,3pd) no 1.16