issues
search
jensengroup
/
ESNUEL
Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
https://esnuel.org/
MIT License
10
stars
0
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
ORCA not working? -inf instead of Energy Values
#4
samu-sanchezmaza
opened
1 week ago
0
Prediction Error for handling SMILES for cyclobutane stereoisomers
#3
lkulloa
closed
1 month ago
1
Running ESNUEL on Google Colab
#2
NicolaiRee
closed
1 month ago
5
Run only with xTB?
#1
doohyunkwon
opened
9 months ago
6