GFA_14tripeptide Gly-Phe-Ala, 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 0.41782 -3.00991 -0.66409 C 0.08581 -2.59359 -1.75242 O 0.58935 -3.07351 -2.90427 H 1.23024 -3.75313 -2.64502 C -0.99646 -1.54344 -1.98550 C -0.84785 -0.77191 -3.28977 H -0.88452 -1.44694 -4.14040 H -1.66453 -0.05791 -3.36674 H 0.09458 -0.23369 -3.30141 H -1.93002 -2.10996 -2.01580 N -1.07936 -0.67558 -0.82908 H -1.73584 -0.92756 -0.09654 C 0.06343 -0.08439 -0.38355 O 1.09714 -0.03034 -1.04135 C -0.01963 0.37828 1.06973 H -1.03663 0.69132 1.30562 N 0.26734 -0.80415 1.86745 H 1.22270 -1.13694 1.94162 C -0.66575 -1.76879 2.03740 O -1.86088 -1.62502 1.77429 C -0.12113 -3.06805 2.60208 H -0.75504 -3.85909 2.19830 H -0.27027 -3.04390 3.68206 N 1.30393 -3.20815 2.31776 H 1.41950 -3.49478 1.35256 H 1.71249 -3.92492 2.90104 C 0.96424 1.49873 1.36436 H 0.99762 1.64497 2.44478 H 1.95422 1.19233 1.02495 C 0.54269 2.76797 0.67743 C -0.40949 3.60088 1.27333 H -0.80603 3.34229 2.24832 C -0.84412 4.75943 0.63467 H -1.57749 5.39549 1.11162 C -0.32947 5.09969 -0.61510 H -0.66296 5.99994 -1.11284 C 0.61946 4.27619 -1.21758 H 1.02394 4.53570 -2.18665 C 1.05122 3.11663 -0.57684 H 1.77707 2.46785 -1.04825 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 | -0.02 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.72 |
| 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 | 0.33 |
| 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 | 0.23 |
| SCC-DFTB-D | no | 0.86 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.15 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.74 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.08 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.72 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.49 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.29 | |
| DFT BH&H/6-311++G(d,p) | no | -0.36 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.88 |