ReactionMechanismGenerator RMG-database issues

ReactionMechanismGenerator / RMG-database

The database of chemical parameters used with Reaction Mechanism Generator

http://rmg.mit.edu/database/

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issues

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Updated PNL with N2H3 rates

#669 alongd opened 14 hours ago
1
Changes to CI to match RMG-Py

#668 ssun30 closed 3 days ago
1
Lithium rebase

#667 ssun30 opened 1 week ago
1
Lithium rebase

#666 ssun30 closed 1 week ago
0
make adsorptionPt111 more flexible with lone pairs px

#665 bjkreitz opened 2 weeks ago
2
DatabaseError with Thermo Parameters

#664 REACTION3 opened 3 weeks ago
0
changed input name in aec.excecute

#663 kfir4444 closed 3 weeks ago
1
Require birad_r_recombination to be between a doublet and triplet

#662 donerancl opened 1 month ago
9
Added PDep rates on the N2H3 PES to the PNL

#661 alongd closed 2 months ago
1
Removes duplicate bad fits in the Benson Group Fitting Notebook

#660 ssun30 closed 1 month ago
2
Added MRCI-F12+Q/cc-pVTZ-F12 AECs to Arkane

#659 alongd closed 2 months ago
1
Fixed a potential infinite loop in the script for fitting Benson groups.

#658 ssun30 closed 2 months ago
3
Make sure that reaction families appear in reccomended.py

#657 alongd opened 3 months ago
0
Remove duplicate reaction family

#656 bjkreitz closed 2 weeks ago
3
Remove reaction path degeneracy adjustments in surface families

#655 bjkreitz opened 3 months ago
7
Improve critical property unit tests

#654 jonwzheng opened 3 months ago
0
Degeneracy for surface reactions

#653 bjkreitz opened 3 months ago
0
github actions CI maintainence

#652 JacksonBurns closed 4 months ago
4
Bad guess of kinetics in H Abstraction family tree

#651 sevyharris opened 4 months ago
0
Corrected CH2 & CH2* species for reactions in JetSurF2.0

#650 PoojaNem opened 4 months ago
1
CH2* replaced by CH2 for a reaction in JetSurf2.0 mechanism

#649 PoojaNem opened 5 months ago
1
AECs and BACs

#648 hwpang closed 3 months ago
12
Incorrect rate for HO2+OH=H2O+O2 in primaryH2O2 library

#647 rwest opened 6 months ago
0
Update bidentate

#646 bjkreitz closed 5 months ago
4
Small Patches to the Conda Build

#645 JacksonBurns closed 6 months ago
10
doubleBond to Bidentate rename to monodentate

#644 bjkreitz closed 6 months ago
6
should we include data for k(T, P0) = 0?

#643 jonwzheng opened 6 months ago
2
Update solvent data: (1) fix erroneous viscosities (2) update manuscript citations

#642 jonwzheng closed 6 months ago
3
Suspicious viscosity parameters for solvents

#641 jonwzheng closed 5 months ago
3
update Pt111 library

#640 bjkreitz closed 4 months ago
11
Consistent library

#639 bjkreitz closed 7 months ago
0
Fix Regression Testing Issue by Simplifying CI to Match RMG-Py

#638 JacksonBurns closed 7 months ago
3
Group Additivity Values-Missing groups and Various sources

#637 venoosam opened 7 months ago
0
Critical Pressure Estimation Bug Fix

#636 JacksonBurns closed 3 months ago
17
Rebuild CI to use RMG-Py

#635 JacksonBurns closed 9 months ago
1
Missing Riedel Equation Parameters for Methanol

#634 joel-brelson opened 11 months ago
4
fix Surface_Abstraction training reactions format

#633 bjkreitz closed 7 months ago
7
build-and-test-linux fails

#632 bjkreitz closed 7 months ago
0
Duplicate reaction families? Surface_Dual_Adsorption_vdW and Surface_Abstraction_Beta_double_vdW

#631 rwest closed 7 months ago
4
Misleading chemdraw picture for Surface_Dual_Adsorption_vdW

#630 rwest closed 7 months ago
0
update adsorption corrections

#629 bjkreitz closed 6 months ago
5
Update list of default surface reaction families and restrict Abstraction_Single_vdW

#628 ChrisBNEU closed 6 months ago
9
Added freq scaling factor for wb97m-v/def2-tzvp

#627 alongd closed 2 months ago
1
removed rxns comments that started with the word fit

#626 NellyMitnik closed 2 months ago
3
delete unused testing files, use reusable workflow for CI

#625 JacksonBurns closed 1 year ago
4
Adding Fluoromethane chemistry to RMG kinetic database

#624 SiddhaSharma opened 1 year ago
3
RMG-database version 3.2.0 release for review

#623 sevyharris closed 1 year ago
0
Stable2main

#622 sevyharris closed 1 year ago
0
Merge stable into main before v3.2.0

#621 sevyharris closed 1 year ago
3
NH3 thermo and kinetic data additions

#620 alongd closed 2 months ago
9