Quasi-harmonic enthalpy correction implementation (applies to zeolitic systems, as per Head-Gordon et al.)
Checks for similar level of theory, program version, solvation,
detection of potential duplicates, linear molecules, valid transition states,
and empirical dispersion for frequency and single-point calculations
Correction for entropy based on solvent molecule standard concentration
Correction to free energy related to multiple accessible conformers in potential energy surface
Graphing of potential energy surface
Using temperature intervals with potential energy surface calculations
Using temperature intervals with COSMO-RS interval calculations
Correction to entropy related to molecular symmetry
Selectivity calculations for %ee, er, dr
Ability to convert low-lying imaginary frequencies to positive values
Method for detecting duplicate structures, exclusion from potential further Boltzmann weighting
Updated vibrational scaling-factors based on Truhlar's database
New functionality including :