WGG_03tripeptide Trp-Gly-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, 2 h-bond, OH-O, NH-O Structure:
41
O -2.03423 3.20190 0.50767 C -0.84682 3.05474 0.70923 O 0.05880 3.30341 -0.23634 H 0.95167 3.01596 0.09396 C -0.28851 2.55362 2.03459 H -1.11501 2.45091 2.72855 H 0.42412 3.28584 2.42021 N 0.37237 1.26634 1.90706 H -0.01592 0.43053 2.34046 C 1.57677 1.15261 1.32818 O 2.15324 2.09860 0.77094 C 2.21977 -0.22149 1.42676 H 2.39319 -0.45048 2.47881 H 3.17150 -0.16774 0.90767 N 1.43250 -1.29619 0.85736 H 1.55056 -1.51336 -0.12260 C 0.38084 -1.84279 1.50668 O 0.00149 -1.43905 2.61269 C -0.30639 -3.01296 0.81535 H 0.35274 -3.40026 0.03862 N -0.61521 -4.10038 1.73216 H 0.24462 -4.51287 2.07630 H -1.06759 -3.69513 2.54622 C -1.61009 -2.51984 0.16904 H -2.32844 -2.33581 0.97132 H -2.00229 -3.33849 -0.43671 C -1.41662 -1.26835 -0.61792 C -2.03508 -0.05589 -0.38614 H -2.80361 0.19700 0.32663 N -1.53755 0.89688 -1.23660 H -1.79398 1.87259 -1.20509 C -0.55420 0.34360 -2.00806 C 0.28859 0.93330 -2.95304 H 0.21954 1.98814 -3.18235 C 1.22410 0.11799 -3.57272 H 1.89645 0.54290 -4.30522 C 1.30957 -1.25625 -3.27225 H 2.03473 -1.86609 -3.79422 C 0.47314 -1.84186 -2.33198 H 0.53109 -2.90683 -2.14225 C -0.47005 -1.03680 -1.66392 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 | -1.33 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.04 |
| 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 | -0.39 |
| 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 | -0.31 |
| SCC-DFTB-D | no | -1.35 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.7 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -3.43 |
| DFT TPSS/6-311++G(3df,3pd) | no | -1.57 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.88 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -1.61 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.25 | |
| DFT BH&H/6-311++G(d,p) | no | 0.15 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -1.16 |