Lithium#605

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mjohnson541 wants to merge 110 commits intomainfrom

lithium

Commits on Mar 29, 2024

added `electrocatThermo` thermo library

davidfarinajr
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added electrochem families

davidfarinajr
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use lithium branch for testing

davidfarinajr
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modified O2 ads in Duetchman lib

davidfarinajr
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added `adsorptionLi` thermo groups

davidfarinajr
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added `Li` to metal DB

davidfarinajr
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reduced entropy for adsorbate corrections in adsorptionLi

davidfarinajr
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added `surfaceThermoLi` thermo library

davidfarinajr
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Revert "reduced entropy for adsorbate corrections in adsorptionLi"

mjohnson541
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add 50:50 EC:DMC solvent parameters

mjohnson541
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add Surface Carbonate 2F Decomposition family

mjohnson541
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add Surface Carbonate CO 2F Decomposition family

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add Surface Carbonate CO Decomposition family

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add Surface Carbonate Deposition family

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add Surface Carbonate F CO Decomposition family

mjohnson541
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add new families to recommended

mjohnson541
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add new Reference species involving Li from CCCBDB

mjohnson541
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AECs including Li for wb97xd3/def2tzvp

mjohnson541
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AECs including Li for ccsd(t)f12/ccpvdzf12

mjohnson541
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BDEs including Li for wb97xd3/def2tzvp

mjohnson541
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squash

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BACs including Li for ccsd(t)f12/ccpvdzf12//wb97xd3/def2tzvp

mjohnson541
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comments out wb97xd3/def2tzvp data for Li2O

mjohnson541
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changes to reference set calculated data

mjohnson541
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added `computationalLithiumElectrode` thermo lib

davidfarinajr
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add LithiumPrimaryThermo Library

mjohnson541
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add Li thermo groups

mjohnson541
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add LithiumPrimaryThermo library solute parameters to solute library

mjohnson541
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add Li groups for solute parameter predictions

mjohnson541
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add LithiumPrimaryKinetics library

mjohnson541
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add LithiumAdditionThermo library

mjohnson541
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fix adjacency lists

mjohnson541
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add solute data to LithiumPrimaryKinetics

mjohnson541
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add additional Lithium solute species

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add LithiumPrimaryChargedKinetics library

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1,2_Elimination_LiR initial groups

mjohnson541
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1,2_Elimination_LiR initial training reactions

mjohnson541
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1,2_Intra_Elimination_LiR initial groups

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1,2_Intra_Elimination_LiR initial training reactions

mjohnson541
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Cation_Addition_MultipleBond initial groups

mjohnson541
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Cation_Addition_MultipleBond training reactions

mjohnson541
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Cation_Addition_MultipleBond_Disprop initial groups

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Cation_Addition_MultipleBond_Disprop initial training reactions

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Cation_Li_Abstraction initial groups

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Cation_Li_Abstraction initial training reactions

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Cation_NO_Ring_Opening initial groups

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Cation_NO_Ring_Opening initial training reactions

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Cation_NO_Substitution initial groups

mjohnson541
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Cation_NO_Substitution initial training reactions

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Cation_R_Recombination initial family

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LI_Abstraction initial groups

mjohnson541
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LI_Abstraction initial training

mjohnson541
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R_Addition_MultipleBond_Disprop initial groups

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R_Addition_MultipleBond initial training reactions

mjohnson541
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allow retroene for Li

mjohnson541
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allow Lirad for Substitution_O

mjohnson541
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add Li training reaction to H_Abstraction

mjohnson541
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add training reaction to Intra_R_Add_Endocyclic

mjohnson541
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add R_Addition_MultipleBond training reactions

mjohnson541
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add Retroene training reaction

mjohnson541
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add Substitution_O training reactions

mjohnson541
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allow Lirad in R_Addition_MultipleBond

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Cation_Addition_MultipleBond reverse direction to improve estimation

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Cation_Addition_MultipleBond_Disprop reverse direction to improve estimation

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Li_Abstraction reverse direction to improve estimation

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Cation_NO_Ring_Opening reverse direction to improve estimation

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Cation_NO_Substitution reverse direction to improve estimation

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don't allow Li to plate

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comment out surface proton addition families

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squash for LithiumPrimaryChargedKinetics

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bulk tree generation commit

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globally forbid LiC[ONSFCl]

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forbid EC recomb

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forbid carbonate radical reactions

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add solvent parameters for ethylene carbonate

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additional thermochemistry

mjohnson541
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add new reactions

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some indexes of refraction and eps

mjohnson541
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fix git stuff

mjohnson541
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fix thermo groups

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remove development families

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fix adjacency lists in intra_R_add_endocyclic training

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add Lithium families

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add Yunsie's reaction solvation data

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add LithiumAnalogKInetics library

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remove electrocat kinetics library

mjohnson541
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add electrocatLithermo library

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remove families that don't work

mjohnson541
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fix surface electrochemical families

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fix LithiumPrimaryChargedKinetics

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fix LithiumPrimaryKinetics

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fix Lithium metal label

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specify metal properly in adsorptionoLi

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fix O2d-S6dd group

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fix CsOOOring group

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specify metal in surfaceThermoLi

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fix LithiumPrimaryKinetics2

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add dielectric constant and index of refractions from literature from carbonate compounds

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remove carbonate families from recommended

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forbid carbon toss in 1,2_Elimination_LiR

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add training reactions for Cation_R_Recombination

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train Cation_R_Recombination

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amend R_Addition_MultipleBond_Disprop training set

mjohnson541
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train R_Addition_MultipleBond_Disprop

mjohnson541
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forbid carbonatebreak in R_Addition_MultipleBond

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amend LithiumPrimaryKinetics library based on new results

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add new analogy reaction to adjust estimation

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integrate adsorption data from Pynta calculations

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add LithiumSurface thermo library

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add lithium surface kinetics libraries

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