WG_01dipeptide 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: 1 h-bond, OH-O Structure:
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O -2.94633 -0.91974 1.27713 C -3.05690 0.40279 1.46300 O -3.06064 0.90573 2.56045 H -2.92094 -1.09730 0.30175 C -3.19688 1.21568 0.17725 H -3.31758 2.25675 0.45414 H -4.08614 0.87620 -0.35823 N -2.04164 1.09342 -0.69124 H -1.43228 1.87639 -0.89206 C -1.78708 -0.01064 -1.39973 O -2.46335 -1.04878 -1.30858 C -0.57570 0.06734 -2.31929 H -0.96543 -0.03415 -3.33428 N 0.08130 1.36756 -2.19209 H 0.49463 1.64309 -3.07240 H 0.83831 1.30020 -1.51788 C 0.33378 -1.13578 -2.00146 H 1.13981 -1.16748 -2.73648 H -0.25309 -2.04727 -2.10628 C 0.88961 -1.01564 -0.62052 C 0.26881 -1.41492 0.54777 H -0.65968 -1.94098 0.68964 N 1.02447 -1.03326 1.62709 H 0.76527 -1.18388 2.58697 C 2.14551 -0.37490 1.19591 C 3.19880 0.19464 1.91508 H 3.22285 0.16948 2.99663 C 4.21625 0.79584 1.19000 H 5.04656 1.24721 1.71531 C 4.19197 0.82489 -0.21890 H 5.00873 1.29469 -0.74975 C 3.14690 0.26014 -0.93197 H 3.14882 0.28002 -2.01495 C 2.09310 -0.35011 -0.22641 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 | -1.53 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.03 |
| 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 | -1.43 |
| 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 | -1.92 |
| SCC-DFTB-D | no | -1.01 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -2.71 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.08 |
| DFT TPSS/6-311++G(3df,3pd) | no | -4.42 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -2.29 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -4.06 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.86 | |
| DFT BH&H/6-311++G(d,p) | no | -2.6 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -2.73 |