WGG_13tripeptide Trp-Gly-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)) Tags: 1 h-bond, OH-O Structure:
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O -1.50023 2.30969 1.66163 C -0.70619 3.00699 0.84908 O 0.22587 3.65805 1.26973 H -2.20374 1.87240 1.11660 C -1.06164 2.92482 -0.63552 H -0.33642 3.50772 -1.19142 H -2.05755 3.34743 -0.77860 N -1.05970 1.56616 -1.15504 H -0.23122 1.23572 -1.63710 C -2.03445 0.70378 -0.84160 O -2.96837 1.00073 -0.07691 C -1.92716 -0.70007 -1.38395 H -1.12406 -0.82190 -2.10772 H -2.87625 -0.96479 -1.85203 N -1.63308 -1.53814 -0.23991 H -1.94691 -1.22822 0.66483 C -0.82342 -2.61756 -0.32846 O -0.44253 -3.08768 -1.39677 C -0.32926 -3.16119 0.99618 H -0.93336 -2.75721 1.81211 N -0.46836 -4.60798 0.96497 H 0.12032 -5.02721 1.67480 H -0.12398 -4.92795 0.06538 C 1.12627 -2.66751 1.17058 H 1.72101 -3.15628 0.39552 H 1.48542 -3.03422 2.13508 C 1.30683 -1.18674 1.08311 C 1.27239 -0.27558 2.12195 H 1.10105 -0.44293 3.17322 N 1.53064 0.98841 1.65255 H 1.43240 1.84499 2.17642 C 1.72002 0.93585 0.29803 C 2.03356 1.95306 -0.60882 H 2.16769 2.97319 -0.27754 C 2.14409 1.59991 -1.94774 H 2.38405 2.35998 -2.67955 C 1.96606 0.26381 -2.36898 H 2.06338 0.02543 -3.41980 C 1.69764 -0.75176 -1.46075 H 1.57104 -1.77216 -1.79636 C 1.57193 -0.42435 -0.09850 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 | 1.82 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 1.27 |
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 | 1.75 |
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 | 2.14 |
SCC-DFTB-D | no | 2.52 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 4.57 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 2.42 |
DFT TPSS/6-311++G(3df,3pd) | no | 3.53 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | 2.3 | |
DFT B3LYP/6-311++G(3df,3pd) | no | 3.79 | |
DFT M06-2X/6-311+G(2df,2p) | no | 1.09 | |
DFT BH&H/6-311++G(d,p) | no | 2.64 | |
DFT-D PBE/6-311++G(3df,3pd) | no | 2.51 |