WG_04dipeptide 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 0.75486 -0.31786 -3.95151 C -0.41911 -0.87974 -3.64399 O -1.15083 -1.35649 -4.47817 H 1.19072 -0.01023 -3.11971 C -0.75335 -0.90357 -2.15434 H -0.02722 -1.53755 -1.64043 H -1.74092 -1.33680 -2.04241 N -0.74379 0.40398 -1.52716 H -1.59502 0.87803 -1.25559 C 0.38327 1.05791 -1.23654 O 1.50940 0.67335 -1.59403 C 0.21670 2.32187 -0.40855 H 0.66512 3.11946 -1.00221 N -1.19408 2.62114 -0.17883 H -1.44718 2.33743 0.76343 H -1.36804 3.61342 -0.25683 C 1.03789 2.16852 0.89274 H 1.11429 3.15206 1.35981 H 2.04403 1.84494 0.62592 C 0.39668 1.21060 1.83948 C -0.43316 1.55154 2.89161 H -0.69002 2.52876 3.26900 N -0.90897 0.41641 3.49985 H -1.50581 0.39812 4.30790 C -0.40090 -0.68786 2.86176 C -0.59398 -2.04631 3.12257 H -1.23284 -2.38261 3.92874 C 0.07190 -2.95095 2.31044 H -0.05229 -4.01108 2.48359 C 0.91653 -2.51267 1.27121 H 1.43411 -3.24779 0.66962 C 1.10593 -1.16487 1.01025 H 1.76270 -0.84219 0.21407 C 0.42984 -0.22238 1.80655 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 | -0.27 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.15 |
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 | -0.2 |
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 | -0.73 |
SCC-DFTB-D | no | 0.3 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.06 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.77 |
DFT TPSS/6-311++G(3df,3pd) | no | -3.13 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | -0.97 | |
DFT B3LYP/6-311++G(3df,3pd) | no | -3.01 | |
DFT M06-2X/6-311+G(2df,2p) | no | 0.45 | |
DFT BH&H/6-311++G(d,p) | no | -1.27 | |
DFT-D PBE/6-311++G(3df,3pd) | no | -1.76 |