GGF_10tripeptide 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: 1 h-bond, NH-O Structure:
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O -1.22591 4.22910 0.16959 C -0.17734 3.42580 0.46890 O 0.74879 3.76919 1.16136 H -1.04973 5.06816 0.62185 C -0.37136 2.05192 -0.13553 H -0.67942 2.17643 -1.17260 N 0.85680 1.31440 -0.14007 H 1.22572 0.95010 0.73531 C 1.36998 0.79876 -1.28381 O 0.95253 1.04473 -2.41081 C 2.51345 -0.17421 -1.02401 H 3.23377 0.26754 -0.33498 H 2.99551 -0.39091 -1.97148 N 2.01940 -1.40907 -0.44825 H 1.82578 -2.22423 -1.01439 C 1.70485 -1.52823 0.85328 O 1.81112 -0.61847 1.68073 C 1.22917 -2.91276 1.25624 H 0.42235 -2.76504 1.97658 H 2.05846 -3.37851 1.78897 N 0.87532 -3.72991 0.09950 H 0.94954 -4.71243 0.32326 H -0.08939 -3.55295 -0.15658 C -1.45372 1.31516 0.66843 H -1.15353 1.30018 1.71932 H -2.38151 1.88759 0.60679 C -1.68951 -0.10033 0.20916 C -1.99204 -1.08589 1.15400 H -1.98609 -0.82887 2.20618 C -2.31356 -2.38389 0.76090 H -2.56553 -3.12591 1.50729 C -2.31914 -2.71974 -0.59315 H -2.58443 -3.72135 -0.90587 C -1.98183 -1.75412 -1.54125 H -1.96794 -2.00751 -2.59269 C -1.67454 -0.45390 -1.14435 H -1.41102 0.27642 -1.89741 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 | -0.11 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.03 |
| 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 | -0.31 |
| 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 | -0.24 |
| SCC-DFTB-D | no | -0.39 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.39 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.8 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.28 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.12 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -0.62 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.4 | |
| DFT BH&H/6-311++G(d,p) | no | 0.54 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.07 |