GGF_03tripeptide Gly-Gly-Phe, 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)) Structure:
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O -1.47542 -2.18469 0.62294 C -2.09514 -1.27965 1.13268 O -3.42758 -1.31655 1.34248 H -3.72271 -2.17555 1.00321 C -1.50516 0.03522 1.57787 H -1.79787 0.23505 2.60907 N -0.07601 -0.08724 1.50953 H 0.30801 -0.72593 0.83150 C 0.73940 0.76125 2.17551 O 0.33867 1.61602 2.95619 C 2.22943 0.57157 1.91083 H 2.69080 0.25547 2.84490 H 2.62934 1.54885 1.64859 N 2.54895 -0.35113 0.85357 H 2.62689 -1.34844 0.99721 C 2.74809 0.07074 -0.42015 O 2.72997 1.24546 -0.76834 C 2.94148 -1.05617 -1.42213 H 3.69392 -0.72292 -2.13797 H 1.99599 -1.12674 -1.96245 N 3.22552 -2.33917 -0.78117 H 4.22306 -2.48269 -0.69822 H 2.86579 -3.10249 -1.33615 C -2.03414 1.18548 0.68702 H -3.11492 1.25048 0.81066 H -1.58768 2.10228 1.07099 C -1.66415 0.96377 -0.74892 C -0.41463 1.37073 -1.22716 H 0.26089 1.91756 -0.58301 C -0.02465 1.08532 -2.53462 H 0.94922 1.41000 -2.87458 C -0.88723 0.39417 -3.38420 H -0.59099 0.17824 -4.40189 C -2.14069 -0.00568 -2.92223 H -2.81896 -0.53198 -3.58022 C -2.52332 0.27572 -1.61284 H -3.49902 -0.03268 -1.25708 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 | 0.75 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.73 |
| 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 | 0.01 |
| 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 | 0.29 |
| SCC-DFTB-D | no | 1.99 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -2.13 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -1.84 |
| DFT TPSS/6-311++G(3df,3pd) | no | 0.12 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.05 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -0.85 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.31 | |
| DFT BH&H/6-311++G(d,p) | no | 1.32 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.22 |