IndraLab

"The adsorption energy ( E ads ), enthalpy (Δ H ), and Gibbs free energy (Δ G ) of C 24 -PA, C 18 B 3 N 3 -PA, and C 12 B 6 N 6 -PA complexes were calculated using the B3LYP/6-31G(d), CAM-B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) levels of theory."

"All calculations including geometry optimization, vibrational frequencies, QTAIM, NBO, NMR, and IR were carried out using the B3LYP/6-31G(d), CAM-B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) levels of theory."

"Density functional calculations were executed, and the geometries of losartan anion ( 1 ) were optimized at the DFT [ xref ] level of theory (Becke three-term correlation functional; the Lee, Yang and Parr exchange functional B3LYP, or long range corrected version of the B3LYP functional, or the Perdew, Burke and Ernzerhof functional PBE1PBE) or applying the Mőller–Plesset second order perturbation theory MP2 using the Gaussian 09 D.01 program [ xref ], namely the (1) B3LYP/6-31G(d,p) [ xref ], (2) CAM-B3LYP/6-31G(d,p) [ xref ], (3) B3LYP/6-311+G(d,p) [ xref , xref ], (4) PBE1PBE/6-31G(d,p) [ xref , xref ] and (5) MP2/6-31G(d,p) [ xref ] approach in the gaseous phase and applying the conductor-like polarizable continuum model (CPCM, water as a solvent) [ xref , xref , xref ]."

"For benchmarking, urea is often employed as a reference NLO material xref , with values of α p ≈ 3.768 × 10 − 24 esu and β tot ≈ 0.27 × 10 − 30 esu calculated at the CAM-B3LYP/6-31G(d, p) level of theory."

"UV-Vis absorption spectra of the ZnTTBPc molecule was calculated by the TD-DFT/ CAM-B3LYP/6-31G(d, p) level of theory in the gas phase by considering the lowest 15 excited states."

"NMR shielding for proton (H ref ) was calculated for TMS (tetramethylsilane) at the (1) B3LYP/6-31G(d,p), (2) CAM-B3LYP/6-31G(d,p), (3) B3LYP/6-311+G(d,p), (4) PBE1PBE/6-31G(d,p) and (5) MP2/6-31G(d,p) level of theory (gaseous phase and CPCM solvation model and water as solvent) at 293 K. It is noteworthy that the difference between dielectric constant values of water and DMSO are not significant (ε = 78.3 and 46.8, respectively [ xref ])."