GFA_09tripeptide Gly-Phe-Ala, 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, OH-O Structure:
40
O 1.59159 3.75212 0.44006 C 1.84810 2.58276 0.28301 O 2.28682 1.81033 1.28698 H 2.40991 0.89066 0.95504 C 1.70702 1.86729 -1.06903 C 1.28039 2.83191 -2.15378 H 1.21699 2.31682 -3.11014 H 0.31119 3.26323 -1.90622 H 1.99241 3.64815 -2.23050 H 2.67158 1.41196 -1.30376 N 0.73394 0.78211 -0.98860 H -0.21853 0.99186 -1.25556 C 0.96336 -0.36726 -0.33215 O 2.04742 -0.62549 0.21237 C -0.21109 -1.31741 -0.23679 H -0.80614 -1.28683 -1.15107 N 0.29327 -2.64830 -0.05745 H 1.23588 -2.79827 0.27750 C -0.48328 -3.71874 -0.33118 O -1.63673 -3.63371 -0.74420 C 0.19543 -5.06217 -0.11795 H 0.44750 -5.43587 -1.11010 H -0.56212 -5.73296 0.29095 N 1.41961 -4.95088 0.67037 H 2.03534 -5.72905 0.48124 H 1.20767 -4.98267 1.65892 C -1.12728 -0.89103 0.93912 H -1.91762 -1.63997 0.99386 H -0.54227 -0.92858 1.85932 C -1.68382 0.48146 0.71014 C -1.16005 1.59267 1.37741 H -0.40888 1.44935 2.14442 C -1.56232 2.88324 1.03858 H -1.12581 3.73114 1.54723 C -2.50140 3.07580 0.02604 H -2.80981 4.07656 -0.24352 C -3.04744 1.97395 -0.63322 H -3.78761 2.11743 -1.40894 C -2.64054 0.68482 -0.29197 H -3.06198 -0.17230 -0.80498 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 | -0.53 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.98 |
| 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 | -0.46 |
| 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 | -0.38 |
| SCC-DFTB-D | no | -0.29 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.07 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.67 |
| DFT TPSS/6-311++G(3df,3pd) | no | 0.2 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.9 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.67 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.92 | |
| DFT BH&H/6-311++G(d,p) | no | -0.58 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.67 |