WG_07dipeptide Trp-Gly, 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 2.32132 0.53962 2.52641 C 1.18070 0.90914 1.90787 O 1.13529 1.71874 1.01123 H 3.03134 1.00480 2.05850 C -0.01389 0.22031 2.52352 H -0.10495 0.56471 3.55642 H 0.14948 -0.85551 2.55037 N -1.18862 0.48105 1.74736 H -1.34735 1.40231 1.36582 C -1.90651 -0.52023 1.19370 O -1.80833 -1.70226 1.51414 C -2.83011 -0.08675 0.06084 H -3.82113 -0.46649 0.30952 N -2.88931 1.36642 -0.07160 H -2.22616 1.66210 -0.78290 H -3.80760 1.65680 -0.37830 C -2.33828 -0.80038 -1.22280 H -3.08313 -0.64055 -2.00515 H -2.28399 -1.87000 -1.02127 C -1.01384 -0.27158 -1.66443 C -0.81527 0.76252 -2.56152 H -1.53612 1.28863 -3.16738 N 0.52398 1.04924 -2.65877 H 0.92423 1.76008 -3.24487 C 1.22783 0.21582 -1.82842 C 2.60016 0.13974 -1.58543 H 3.29914 0.80145 -2.08040 C 3.03500 -0.82041 -0.68431 H 4.09272 -0.91557 -0.47714 C 2.12332 -1.68497 -0.04599 H 2.49883 -2.42701 0.64590 C 0.75993 -1.60584 -0.28442 H 0.07000 -2.26975 0.21808 C 0.28759 -0.63450 -1.18565 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 | -0.01 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.45 |
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 | -0.06 |
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 | -0.06 |
SCC-DFTB-D | no | 0.45 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 3.78 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 2.01 |
DFT TPSS/6-311++G(3df,3pd) | no | 1.5 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | 0.9 | |
DFT B3LYP/6-311++G(3df,3pd) | no | 1.14 | |
DFT M06-2X/6-311+G(2df,2p) | no | -0.29 | |
DFT BH&H/6-311++G(d,p) | no | 0.03 | |
DFT-D PBE/6-311++G(3df,3pd) | no | 0.33 |