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Binding energies predicted by XGBoost
DIY online prediction
DFT/PBE binding energies
CO
2
RR Dataset
SCRIPTS
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Predict Online:
Enter：
V
eff
:
PLD(Å) :
Predict
R
DLS
:
Result：
V
eff
PLD(Å)
R
DLS
E
b,max
(kcal/mol)
Insititute of Theoretical and Computational Chemistry of Nanjing University
E-mail：majing@nju.edu.cn