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zadorlab
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KinBot
Automated reaction pathway search for gas-phase molecules
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Two isomers share a same CHEMID
#78
wangdu817
opened
1 month ago
0
Reaction Mechanism
#77
BoomBangPow
closed
4 months ago
3
Conformer search using high level theory
#76
wangdu817
closed
4 months ago
2
About Kinbot, are there any questions in the document "Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions"?
#75
liqiang4567
closed
4 months ago
2
OH + propene,Minor examples of recurring inconsistencies
#74
liqiang4567
closed
4 months ago
2
invalid syntax match atom_pattern:
#73
liqiang4567
closed
5 months ago
5
Having trouble using pesviewer?
#72
liqiang4567
closed
5 months ago
3
propene Small example, cannot reproduce the result? Seek Assist
#71
liqiang4567
closed
5 months ago
1
Problem with the PESViewer parameter energy_shift
#70
liqiang4567
closed
6 months ago
5
Visualization after a pes or Kinbot run?
#69
liqiang4567
closed
6 months ago
7
FileNotFoundError: [Errno 2] No such file or directory
#68
liqiang4567
closed
6 months ago
15
Invalid QChem input file format
#67
ericyuan00000
opened
9 months ago
1
Merge Sella branch
#66
cmartia
closed
10 months ago
0
Cation branch
#65
juditzador
closed
10 months ago
0
Ion fragmentation and flat_ring_dih_angle
#64
juditzador
closed
1 year ago
0
Creation of the branch
#63
csoulie
closed
1 year ago
1
Bimoc disproportionation
#62
csoulie
closed
1 year ago
0
/bin/sh: g16: command not found
#61
dingweilu
closed
6 months ago
1
Kinbot can not find the transition state of beta scission reactions for specific radical
#60
wangdu817
closed
6 months ago
4
Some questions during using Kinbot
#59
wangdu817
closed
1 year ago
10
Repeated calculation of species during PES exploration
#58
wangdu817
closed
1 year ago
1
Installation and running kinbot
#57
sthakris
closed
1 year ago
7
Openbabel incompatible with Python 3.8.0
#56
Nora-Khalil
closed
1 year ago
1
Slurm example file request
#55
sthakris
closed
1 year ago
2
Installation issue
#54
kfir4444
closed
1 year ago
3
Can Gaussian be supported in the L3 sp energy calculation?
#53
wangdu817
closed
1 year ago
1
fixup: missing comma in setup.py
#52
kfir4444
closed
1 year ago
1
AttributeError: 'StationaryPoint' object has no attribute 'maxbond'
#51
alongd
closed
2 years ago
3
Merging master into qchem branch
#50
juditzador
closed
2 years ago
0
Zwier project
#49
adewyer
closed
3 years ago
1
Adewyer working
#48
adewyer
closed
2 years ago
0
"multiplicity" keyword appeared in route section of gaussian input file
#47
pythonBala
closed
2 years ago
3
Merge HS class with regular families
#46
juditzador
closed
2 years ago
0
Adewyer working
#45
adewyer
closed
3 years ago
0
Adewyer working
#44
adewyer
closed
3 years ago
0
Uq analysis
#43
adewyer
closed
3 years ago
0
Uq analysis
#42
adewyer
closed
3 years ago
0
Variational
#41
juditzador
closed
4 years ago
0
Variational
#40
juditzador
closed
4 years ago
0
Am1 conformers
#39
juditzador
closed
4 years ago
0
Uq analysis
#38
adewyer
closed
4 years ago
0
Revert "Reorg"
#37
juditzador
closed
4 years ago
0
Revert "korcek2_odd, korcek2_even"
#36
juditzador
closed
4 years ago
0
korcek2_odd, korcek2_even
#35
juditzador
closed
4 years ago
0
Reorg
#34
juditzador
closed
4 years ago
1
Uq analysis
#33
adewyer
closed
4 years ago
0
Uq analysis
#32
adewyer
closed
4 years ago
0
Uq analysis
#31
adewyer
closed
4 years ago
0
Having trouble with setup
#30
xiaoruiDong
closed
4 years ago
1
Collider
#29
juditzador
closed
4 years ago
2
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