GFA_13tripeptide 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, NH-O Structure:
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O 1.03615 -0.51563 -2.94171 C 0.04518 -0.23286 -3.57889 O -0.13562 -0.59516 -4.86369 H 0.65506 -1.09657 -5.11422 C -1.11572 0.61230 -3.07847 C -0.94865 2.04086 -3.58236 H -0.90904 2.06178 -4.66855 H -1.78774 2.64527 -3.24604 H -0.02904 2.47198 -3.18696 H -2.03064 0.17239 -3.46924 N -1.15355 0.60106 -1.63782 H -0.52141 1.24270 -1.16173 C -1.32677 -0.60659 -1.02445 O -1.78618 -1.58784 -1.59538 C -0.82730 -0.66468 0.41751 H -1.09694 -1.65380 0.78350 N 0.62998 -0.62793 0.38416 H 1.13486 -1.50390 0.30559 C 1.38051 0.43531 0.04502 O 0.96509 1.59391 -0.07462 C 2.84522 0.10276 -0.17814 H 3.37043 0.29982 0.75743 H 3.20406 0.81964 -0.91839 N 3.01756 -1.30142 -0.53728 H 2.75903 -1.42783 -1.50919 H 3.98445 -1.57811 -0.43882 C -1.44440 0.38542 1.34898 H -1.26083 1.38455 0.96297 H -2.52285 0.21555 1.35363 C -0.88605 0.25525 2.73640 C -1.37842 -0.71630 3.61226 H -2.20253 -1.34695 3.29907 C -0.82990 -0.87402 4.88261 H -1.22589 -1.62587 5.55185 C 0.22380 -0.05845 5.29218 H 0.64957 -0.17695 6.27914 C 0.72080 0.91399 4.42659 H 1.53455 1.55359 4.74124 C 0.17008 1.06847 3.15588 H 0.55459 1.82136 2.47914 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 | 0.09 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.58 |
| 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 | 0.29 |
| 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 | 0.3 |
| SCC-DFTB-D | no | 0.63 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.25 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -2.42 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.46 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.19 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.93 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.15 | |
| DFT BH&H/6-311++G(d,p) | no | 0.68 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.66 |