New BACs and new data for reference species #421
+298,975
−508
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
cgrambow
force-pushed
the
bacs_and_enthalpies
branch
from
a8d6f3d to
548f265
Compare
Recalculate enthalpies using newly added frequency scaling factor and updated enthalpies of formation of the atoms.
cgrambow
force-pushed
the
bacs_and_enthalpies
branch
from
548f265 to
9449f93
Compare
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.
cgrambow
force-pushed
the
bacs_and_enthalpies
branch
from
9449f93 to
c45b890
Compare
added 2 commits
May 28, 2020 16:59
Add energies for DLPNO methods, B3LYP-D3BJ/def2-TZVP, wB97X-D/def2-TZVP, and wB97M-V/def2-TZVP.
Author
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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.