GFA_10tripeptide 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)) Tags: 1 h-bond, OH-O Structure:
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O -0.41823 1.60875 -3.74723 C -0.28988 1.85548 -2.57226 O -1.31646 2.26935 -1.81637 H -1.00550 2.38812 -0.88884 C 1.05013 1.73025 -1.83099 C 2.16083 1.33165 -2.77782 H 2.24139 2.05283 -3.58560 H 3.10779 1.27938 -2.24443 H 1.93843 0.36271 -3.22320 H 1.25888 2.69437 -1.36224 N 0.96537 0.74565 -0.75649 H 1.25218 -0.20025 -0.96993 C 0.28198 0.95259 0.38138 O -0.28683 2.02451 0.63831 C 0.18980 -0.23120 1.32038 H 1.11533 -0.80865 1.30448 N -0.01843 0.25826 2.65233 H -0.44339 1.16357 2.80403 C 0.25472 -0.52287 3.72004 O 0.72289 -1.65474 3.63228 C -0.07948 0.10402 5.06352 H 0.72845 -0.17020 5.74450 H -0.97720 -0.40129 5.41889 N -0.35246 1.53489 4.96206 H -0.91298 1.84522 5.74315 H 0.50951 2.06330 4.99508 C -0.96053 -1.16613 0.86598 H -1.01034 -1.96664 1.60451 H -1.89362 -0.60151 0.89625 C -0.69917 -1.70105 -0.50936 C 0.32583 -2.63412 -0.70857 H 0.83398 -3.05592 0.15131 C 0.69630 -3.01681 -1.99705 H 1.48967 -3.73867 -2.13730 C 0.04371 -2.46991 -3.10244 H 0.33589 -2.75924 -4.10256 C -0.99160 -1.55506 -2.91439 H -1.49559 -1.11822 -3.76488 C -1.35964 -1.17704 -1.62447 H -2.14453 -0.44403 -1.48411 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 | -0.62 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.08 |
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 | -0.56 |
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 | -0.47 |
SCC-DFTB-D | no | -0.31 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.14 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.74 |
DFT TPSS/6-311++G(3df,3pd) | no | 0.12 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | -1.02 | |
DFT B3LYP/6-311++G(3df,3pd) | no | 0.59 | |
DFT M06-2X/6-311+G(2df,2p) | no | -1.01 | |
DFT BH&H/6-311++G(d,p) | no | -0.63 | |
DFT-D PBE/6-311++G(3df,3pd) | no | -0.77 |