WG_12dipeptide 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 1.56405 -2.83351 -0.49169 C 2.14792 -1.77473 -0.43434 O 2.85947 -1.40897 0.63701 H 3.09777 -0.45267 0.53418 C 2.13038 -0.75424 -1.57100 H 1.68712 -1.22611 -2.44109 H 3.15156 -0.44956 -1.80146 N 1.35744 0.43157 -1.24241 H 0.39453 0.47622 -1.53516 C 1.77176 1.32194 -0.31989 O 2.85881 1.20638 0.26522 C 0.82034 2.46557 0.00830 H 1.45952 3.32729 0.20561 N -0.15046 2.83062 -1.00762 H -0.87246 2.12794 -1.10945 H 0.28589 2.97459 -1.90906 C 0.08889 2.09201 1.31948 H -0.64338 2.87619 1.51605 H 0.81823 2.09531 2.12927 C -0.53941 0.74078 1.22064 C 0.06452 -0.42821 1.63989 H 0.97670 -0.56343 2.19620 N -0.66001 -1.51229 1.21572 H -0.32594 -2.46213 1.25388 C -1.73691 -1.07956 0.48880 C -2.74137 -1.80565 -0.15594 H -2.74087 -2.88764 -0.15523 C -3.74162 -1.08795 -0.79353 H -4.53359 -1.61911 -1.30328 C -3.75277 0.32125 -0.77747 H -4.56243 0.84740 -1.26462 C -2.75579 1.04314 -0.14035 H -2.79265 2.12544 -0.11856 C -1.70813 0.34587 0.49381 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 | 0.92 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.88 |
| 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 | 1.22 |
| 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 | 1.23 |
| SCC-DFTB-D | no | 0.01 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.59 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -1.49 |
| DFT TPSS/6-311++G(3df,3pd) | no | 0.54 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.12 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 1.23 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.98 | |
| DFT BH&H/6-311++G(d,p) | no | 0.55 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.75 |