WG_03dipeptide Trp-Gly, 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: P26, 1 h-bond, OH-O Structure:
34
O 0.73424 -2.98815 -0.60355 C 1.51429 -2.06656 -0.52464 O 2.30484 -1.89287 0.53984 H 2.75228 -1.01132 0.45701 C 1.69112 -1.03133 -1.63555 H 1.08899 -1.34522 -2.48093 H 2.74251 -1.00692 -1.92742 N 1.28065 0.30633 -1.24919 H 0.38857 0.68092 -1.54694 C 1.93957 1.03258 -0.33614 O 2.96595 0.63995 0.24042 C 1.30218 2.36459 0.01184 H 2.12361 3.04948 0.24098 N 0.43637 2.81242 -1.07520 H -0.12040 3.59866 -0.76286 H 0.99343 3.14514 -1.85423 C 0.46734 2.15631 1.29960 H -0.15218 3.04593 1.44421 H 1.16181 2.10725 2.13856 C -0.34292 0.90408 1.26454 C 0.05942 -0.27880 1.85148 H 0.91362 -0.46986 2.47930 N -0.78959 -1.29342 1.49615 H -0.59963 -2.27091 1.64532 C -1.74693 -0.80320 0.64694 C -2.79487 -1.46338 0.00181 H -2.94337 -2.52848 0.11897 C -3.63326 -0.70185 -0.79695 H -4.45449 -1.17969 -1.31330 C -3.43421 0.68527 -0.94664 H -4.11425 1.25027 -1.56976 C -2.38649 1.33630 -0.31563 H -2.24561 2.39909 -0.45229 C -1.50885 0.59246 0.49372 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 | -0.63 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.64 |
| 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 | -0.33 |
| 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 | -0.13 |
| SCC-DFTB-D | no | -1.46 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.77 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.96 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.51 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -1.66 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.08 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.6 | |
| DFT BH&H/6-311++G(d,p) | no | -1.25 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.73 |