GGF_02tripeptide Gly-Gly-Phe, neutral, COOH and NH2 endingsFrom 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:
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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.. |
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 |