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New BACs and new data for reference species #421

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@cgrambow cgrambow commented May 25, 2020

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.

@cgrambow cgrambow requested a review from amarkpayne May 25, 2020 19:06
@cgrambow cgrambow force-pushed the bacs_and_enthalpies branch from a8d6f3d to 548f265 Compare May 25, 2020 22:40
Colin Grambow and others added 4 commits May 27, 2020 17:57
@cgrambow cgrambow force-pushed the bacs_and_enthalpies branch from 9449f93 to c45b890 Compare May 28, 2020 20:11
dranasinghe and others added 26 commits December 3, 2020 15:12
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
alongd added a commit that referenced this pull request Jan 2, 2023
@rwest rwest changed the base branch from master to main July 15, 2023 19:42
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4 participants