Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH₃NH₂

Parker, Kelsey A
Truhlar, Donald G
2020-05-18
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https://doi.org/10.13020/4f95-ex37
 https://hdl.handle.net/11299/213731
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2018-01-01 to 2020-03-01

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Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH₃NH₂

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2020-05-18

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Truhlar Group, Department of Chemistry, UMN-TC

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Truhlar, Donald G
truhlar@umn.edu

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Dataset

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.

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Referenced by

Parker, K. A., Truhlar, D. G. (2020). Semiglobal Diabatic Potential Energy Matrix for the N–H Photodissociation of Methylamine. The Journal of Chemical Physics
https://doi.org/10.1063/5.0008647

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CC BY 2.0
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Data Repository for U of M (DRUM)

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Parker, Kelsey A; Truhlar, Donald G. (2020). Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH₃NH₂. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/4f95-ex37.

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Energies.txt
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Geometries.txt
Geometry data
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ReadMe.txt
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