GGF_15tripeptide 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)) Tags: 2 h-bond, OH-O, NH-O Structure:
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O 3.83330 -1.49153 -1.00528 C 3.34616 -0.68752 -0.24719 O 4.06392 0.27954 0.33529 H 3.46761 0.82235 0.90393 C 1.86498 -0.69314 0.14503 H 1.82912 -0.75851 1.23656 N 1.21678 0.55577 -0.22151 H 0.56296 0.58913 -1.00232 C 1.31199 1.64638 0.55536 O 2.11501 1.74035 1.49343 C 0.34782 2.76745 0.20584 H 0.60003 3.15166 -0.78377 H 0.48092 3.55480 0.94053 N -1.03414 2.34199 0.19635 H -1.63809 2.46298 0.99795 C -1.58320 1.70018 -0.85161 O -0.95162 1.37875 -1.86218 C -3.06677 1.42373 -0.70647 H -3.27068 0.50920 -1.26364 H -3.58640 2.24042 -1.20921 N -3.46619 1.39403 0.69776 H -4.46211 1.54458 0.78432 H -3.27443 0.47278 1.07741 C 1.11867 -1.85875 -0.48109 H 1.20849 -1.79511 -1.56598 H 1.62563 -2.77807 -0.18695 C -0.33090 -1.89762 -0.07552 C -0.70015 -1.93578 1.27440 H 0.06395 -1.92366 2.04184 C -2.03966 -2.00942 1.64838 H -2.30368 -2.05045 2.69680 C -3.03699 -2.05685 0.67254 H -4.07660 -2.14306 0.95971 C -2.68177 -2.01503 -0.67466 H -3.44561 -2.06122 -1.43964 C -1.33934 -1.92499 -1.04178 H -1.07020 -1.88348 -2.08937 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 | -1.84 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.46 |
| 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 | -1.5 |
| 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 | -1.9 |
| SCC-DFTB-D | no | -2.31 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -5.38 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -4.64 |
| DFT TPSS/6-311++G(3df,3pd) | no | -3.37 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -2.38 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -3 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -1.37 | |
| DFT BH&H/6-311++G(d,p) | no | -2.84 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -2.71 |