WG_02dipeptide 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:
34
O -1.81194 2.32920 -0.57670 C -0.86763 2.44672 0.36389 O 0.07899 3.18970 0.23470 H -2.41971 1.59349 -0.31813 C -1.07877 1.57557 1.59963 H -2.07107 1.76509 2.00987 H -0.32560 1.84248 2.33296 N -0.96261 0.15457 1.31220 H -0.05242 -0.27489 1.40634 C -1.88528 -0.50499 0.58373 O -2.92583 0.03883 0.18356 C -1.57751 -1.95739 0.24695 H -0.86201 -2.34488 0.97349 N -2.75262 -2.81132 0.24966 H -3.12019 -2.88549 1.19140 H -3.47612 -2.34268 -0.28719 C -0.92714 -1.99063 -1.15268 H -1.70307 -1.75887 -1.88575 H -0.59514 -3.01322 -1.33514 C 0.17613 -0.99387 -1.24653 C 0.11364 0.22658 -1.88519 H -0.65005 0.61869 -2.53608 N 1.20709 0.98828 -1.55366 H 1.28672 1.97419 -1.74390 C 1.97665 0.30306 -0.65108 C 3.13733 0.68586 0.02495 H 3.58260 1.65968 -0.12880 C 3.69010 -0.22621 0.91213 H 4.58631 0.03968 1.45558 C 3.10915 -1.49383 1.11750 H 3.57572 -2.18126 1.80994 C 1.95716 -1.87468 0.44539 H 1.53096 -2.85838 0.60031 C 1.36654 -0.96836 -0.45470 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 | -1.13 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.06 |
| 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 | -0.91 |
| 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 | -0.75 |
| SCC-DFTB-D | no | -0.89 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.62 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -2.22 |
| DFT TPSS/6-311++G(3df,3pd) | no | -1.14 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -1.55 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -0.59 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.71 | |
| DFT BH&H/6-311++G(d,p) | no | -1.01 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -1.06 |