Research output per year
Research output per year
Description
Abstract
This data set includes adiabatic energies from XMS-CASPT2/6-31++G(d,p) calculations and diabatic energies and couplings calculated using the dipole-quadrupole diabatization method for the ground and first excited singlet states of methylamine (CH₃NH₂) at 1825 geometry points. This data was used to construct an analytical diabatic potential energy matrix.
This data set includes adiabatic energies from XMS-CASPT2/6-31++G(d,p) calculations and diabatic energies and couplings calculated using the dipole-quadrupole diabatization method for the ground and first excited singlet states of methylamine (CH₃NH₂) at 1825 geometry points. This data was used to construct an analytical diabatic potential energy matrix.
| Date made available | 2020 |
|---|---|
| Publisher | Data Repository for the University of Minnesota |
| Date of data production | Jan 1 2018 - Mar 1 2020 |
Research output
- 1 Article
-
Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine
Parker, K. A. & Truhlar, D. G., Jun 28 2020, In: Journal of Chemical Physics. 152, 24, 244309.Research output: Contribution to journal › Article › peer-review
Open Access8 Scopus citations