CAM-B3LYP

CAM-B3LYP/SCPpol, respectively. The CCSD/SPCpol calculations result in a solvent-induced shift of 1369 cm-1. Therefore, we conclude that both DFT functionals are capable to predict solvent-induced shifts in the n n excitation in acetone of the CCSD quality. For the absolute magnitudes of the n -> jt excitation energy, especially the CAM-B3LYP method is seen to perform well compared to CCSD. We find the HF model not to be able to describe this transition reliably. 

Table 2 Parametrizations of the CAM-B3LYP functional used by Shcherbin and Ruud [116]...

Fig. 14 Calculated and experimental absorption, emission, ECD, and CPL spectrum of d-cam-phorquinone. CAM-B3LYP/TZVP computations vs experiment. Data to prepare the plot were taken from [188]...

Table 6.14 with computational results. Harmonic and PT2 anharmonic frequencies have been computed by B3LYP/N07D and CAM-B3LYP/N07D computational models. Since low-temperature experimental frequencies in Argon and Neon are very close, matrix effects have been taken into account by continuum medium... 

State Transition MO" Exp. EOM MRCI B3LYP CAM- B3LYP PBEO LC- PBC LC-TPSS ... 

Yanai, T. Tew, D. R Handy, N. C. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP), Chem. Phys. Lett. 2004, 393, 51-57. 

It is also worth noting that B3LYP and related functionals provide very poor reaction energetics for the aldol and Mannich reactions. The more modem functionals, such as M06-2x and the long-range-corrected functionals CAM-B3LYP and LC-(oPBE, perform much better, with mean errors of less than 2 kcalmol" ... 

Yin S, Dahlbom MG, Canfield PJ, Hush NS, Kobayashi R, Reimers JR (2007) Assignment of the Qy absorption spectrum of photosystem—1 from thermosynechococcus elongatus based on CAM-B3LYP calculations at the PW91-optimized protein structure. J Phys Chem C 111 9923-9930... 

Fig. 4.8 Structure of water dimer, calculated in Gaussian 09, DFT/CAM-B3LYP/6-31 l++g(d,p) long-range corrected version of B3LYP functional...

Complex HF PBEIPBE HSEhlPBE HSEIPBE HSE E12PBE CAM-B3LYP UC-wPBE BHandHLYP B3LYP TPSSh BLYP Exp... 

Figure 6 LR-PCM relative relaxed SI PESs (in kcal mor ) of Nile Red, as functions of the tilt angle d, calculated for the isolated molecule (Vac) and In two solvents (dashed lines n-heptane dotted lines acetonitrile). Functionals employed Left B3LYP Right CAM-B3LYP. The atomic basis set employed is 6-311G(d,p).

Figure 7 Top Sq and S2 LR PCM relative relaxed PESs (in eV) of Nile Red, as functions of the tilt angle 6, calculated in acetonitrile with B3LYP and CAM-B3LYP functionals. Bottom relative oscillator strengths. Red lines transition dipole-forbidden dariCt excitations Blue lines transition dipole-allowed bright) excitations.

Figure 8 SS relaxed PESs (in kcal mol of the Nile Red Si state, as functions of the tilt angle 8, calculated in different solvents (top n-heptane bottom acetonitrile) with B3LYP (left) and CAM-B3LYP (right).

From the data reported in Table 2, it is evident that a good reproduction of the experimental data can be obtained either at B3LYP-LR or CAM-B3LYP-SS level. However, the analysis of the fuU PESs have clearly shown that the good behaviour of B3LYP-LR is only due to a fortuitous cancellation of errors. 

---