GFA_16tripeptide 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: P26, 2 h-bond, OH-O, NH-O Structure:
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O -5.02826 0.25885 -1.62397 C -4.25024 0.42846 -0.71420 O -4.09678 1.61216 -0.11553 H -3.42062 1.53234 0.60411 C -3.43338 -0.73661 -0.14616 C -4.03361 -1.20852 1.17638 H -3.50862 -2.09748 1.52077 H -3.95569 -0.43786 1.93872 H -5.08372 -1.45439 1.02986 H -3.52645 -1.52728 -0.88527 N -2.00120 -0.46724 -0.03288 H -1.35119 -1.00106 -0.61504 C -1.44614 0.40437 0.81518 O -2.07987 1.20903 1.51822 C 0.07526 0.44238 0.84393 H 0.32007 0.94326 1.77799 N 0.73781 -0.85231 0.89851 H 1.47959 -0.96302 1.58260 C 0.91636 -1.66602 -0.16085 O 0.21638 -1.66157 -1.17878 C 2.07437 -2.63791 -0.00598 H 2.47901 -2.78261 -1.00977 H 1.65904 -3.59298 0.31702 N 3.03051 -2.16823 0.99168 H 3.64226 -1.46949 0.58205 H 3.61519 -2.92798 1.31189 C 0.60248 1.30722 -0.32605 H 0.18135 0.94933 -1.26414 H 0.25088 2.32725 -0.16390 C 2.10105 1.23497 -0.37521 C 2.74306 0.51127 -1.38462 H 2.15071 0.06954 -2.17601 C 4.12923 0.35334 -1.37725 H 4.61181 -0.20035 -2.17176 C 4.89057 0.91236 -0.35157 H 5.96536 0.79262 -0.34425 C 4.26040 1.64526 0.65474 H 4.84599 2.09446 1.44527 C 2.87710 1.80535 0.63934 H 2.39506 2.37972 1.42190 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 | 0.69 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.31 |
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 | 1.19 |
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 | 1.18 |
SCC-DFTB-D | no | 0.51 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -2.42 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.62 |
DFT TPSS/6-311++G(3df,3pd) | no | 0.32 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | -1.36 | |
DFT B3LYP/6-311++G(3df,3pd) | no | 1.64 | |
DFT M06-2X/6-311+G(2df,2p) | no | 1.08 | |
DFT BH&H/6-311++G(d,p) | no | -0.17 | |
DFT-D PBE/6-311++G(3df,3pd) | no | -0.14 |