ReactionMechanismGenerator/RMG-database

Issues

• DatabaseError with Thermo Parameters

  #664 opened 4 months ago by REACTION3
  0

• Make sure that reaction families appear in reccomended.py

  #657 opened 6 months ago by alongd
  0

• Improve critical property unit tests

  #654 opened 7 months ago by jonwzheng
  0

• Degeneracy for surface reactions

  #653 opened 7 months ago by bjkreitz
  0

• Bad guess of kinetics in H Abstraction family tree

  #651 opened 7 months ago by sevyharris
  0

• Suspicious viscosity parameters for solvents

  #641 opened 8 months ago by jonwzheng
  3

• CH2* replaced by CH2 for a reaction in JetSurf2.0 mechanism

  #649 opened 8 months ago by PoojaNem
  1

• Incorrect rate for HO2+OH=H2O+O2 in primaryH2O2 library

  #647 opened 9 months ago by rwest
  0

• should we include data for k(T, P0) = 0?

  #643 opened 10 months ago by jonwzheng
  2

• Missing Riedel Equation Parameters for Methanol

  #634 opened a year ago by joel-brelson
  4

• build-and-test-linux fails

  #632 opened 10 months ago by bjkreitz
  0

• Misleading chemdraw picture for Surface_Dual_Adsorption_vdW

  #630 opened 10 months ago by rwest
  0

• Duplicate reaction families? Surface_Dual_Adsorption_vdW and Surface_Abstraction_Beta_double_vdW

  #631 opened 10 months ago by rwest
  4

• Group Additivity Values-Missing groups and Various sources

  #637 opened a year ago by venoosam
  0

• Misleading species names in thermo libraries

  #598 opened 2 years ago by Nora-Khalil
  0

• Ghosh et al. 2022 group additivity values

  #616 opened 2 years ago by rwest
  0

• 5 reactions that have to be checked in detail

  #614 opened 2 years ago by agi-jaguar
  0

• Cannot find the reference for CH3 + O2 = CH3OO reaction at 0.01 atm in NOx 2018

  #613 opened 2 years ago by agi-jaguar
  5

• Refit ATG

  #609 opened 2 years ago by kspieks
  0

• Biphenyl as a solvent

  #604 opened 2 years ago by arnab37
  0

• New GA values for PAHs?

  #600 opened 2 years ago by rwest
  0

• BM Tree Fitting Gets Stuck in a Loop

  #599 opened 2 years ago by sevyharris
  1

• The calculation method of binding energy between metal surface and C/H/O/N

  #592 opened 2 years ago by utopianf
  2

• Auto-generated tree groups labeled with autoGenerated = False

  #589 opened 3 years ago by sevyharris
  0

• PAH thermo library

  #586 opened 3 years ago by alongd
  0

• Forbidden structure issue after making Intra_R_Add_Exocyclic ATG

  #577 opened 3 years ago by xiaoruiDong
  4

• C3MechV3.3

  #557 opened 3 years ago by alongd
  8

• Issues in the `XY_Addition_MultipleBond` training data and corresponding libraries

  #573 opened 3 years ago by xiaoruiDong
  3

• Extracting kinetic parameters from Vasp barriers and vibrational frequencies

  #567 opened 3 years ago by skethirajan
  2

• CH2O2 birad - super fast methane flames?

  #564 opened 3 years ago by davidfarinajr
  0

• Missing species in CurranPentane library

  #526 opened 3 years ago by sevyharris
  1

• O=C=C=C=O thermo

  #476 opened 4 years ago by davidfarinajr
  4

• Coverage dependence sign(s) incorrect in surface kinetics library?

  #517 opened 3 years ago by rwest
  2

• Thermo groups regression test

  #558 opened 3 years ago by davidfarinajr
  0

• rmgpy.exceptions.DatabaseError: Node S6ddd points to a non-existing group called S6ddd-XdXdXd in database group

  #555 opened 3 years ago by ZhouDongXi
  3

• Thermo inconsistencies in training reactions

  #538 opened 3 years ago by davidfarinajr
  0

• Settings.py server cannot be recognized

  #531 opened 3 years ago by NUSCondy
  2

• LHM & ERM NO oxidation and the adsorption configurations of NO2* bidentate

  #477 opened 4 years ago by Tingchenlee
  2

• Explicit valence for atom # 9 C greater than permitted

  #474 opened 4 years ago by arnab37
  0

• Singlet O=O vdW species in Surface_Adsorption_Abstraction_vdW

  #464 opened 4 years ago by Tingchenlee
  3

• Duplicate surface reactions with the same kinetic

  #463 opened 4 years ago by Tingchenlee
  1

• Thermo for training reactions in reverse

  #461 opened 4 years ago by davidfarinajr
  11

• Group Additivity Double Counting - O2s-O2s(Cds-O2d) and O2s-OsH

  #460 opened 4 years ago by davidfarinajr
  1

• Surface CPOX_Pt/Deutschmann2006 kinetics library is missing coverage-dependent effects

  #444 opened 4 years ago by rwest
  0

• Surface_EleyRideal_Addition_Multiple_Bond reverse template matches bidentate adsorbates

  #448 opened 4 years ago by Tingchenlee
  16

• Will the Cl_Abstraction reaction family be supported in near future?

  #449 opened 4 years ago by shihchengli
  6

• Catalytic surface rates need fixing in new vdW reaction families.

  #430 opened 4 years ago by rwest
  2

• Question about C2H4+O_Klipp2017 library

  #441 opened 4 years ago by xiaoruiDong
  4

• Problems with Tree Generation?

  #433 opened 4 years ago by xiaoruiDong
  2

• Duplicate surface reactions with different kinetics

  #432 opened 4 years ago by davidfarinajr
  0