New BACs and new data for reference species #421
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Recalculate enthalpies using newly added frequency scaling factor and updated enthalpies of formation of the atoms.
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Fitted on reference data without fluorine-containing molecules and without anions.
Fitted on reference data without fluorine-containing molecules and without anions. NormalPNO.
Fitted on reference data without fluorine-containing molecules and without anions.
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cbs-4m, rocbs-qb3,g4, and g4mp2
G16 version. with new ae
this includes the CCCBDB data and the calculations for wb97x-d3/def2-tzvp and ccsd(t)f12/ccpvdzf12//wb97x-d3/def2-tzvp the calculations for ccsd(t)f12/ccpvdzf12//wb97x-d3/def2-tzvp for Li2O are commented out because while valid they were not used in the BDE calculation because they create significant disagreement on the Li-O BDE value with LiOH and the LiOH Li-O bond is more similar to expected Li-O bonds of interest
since best not used for BACs while we have so limited Li data and LiOH is better choice
as a result of the changes in the AECs the H298 values (after AECs) for the calculated data has changed for the corresponding levels of theory
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Adds new data to reference species from several levels of theory. Adds fitted BACs.
Replaces #417. New data and BACs are based on the updated enthalpies in #416 and the fitted atom energies in #418.