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Title: Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Authors:
; ORCiD logo ; ; ORCiD logo
Publication Date:
Grant/Contract Number:
SC0008666
Type:
Publisher's Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 210; Journal Issue: C; Related Information: CHORUS Timestamp: 2018-09-08 02:37:52; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Sponsoring Org:
USDOE
Country of Publication:
Netherlands
Language:
English
OSTI Identifier:
1396480

Yu, Haoyu S., Fiedler, Lucas J., Alecu, I. M., and Truhlar, Donald G.. Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries. Netherlands: N. p., Web. doi:10.1016/j.cpc.2016.09.004.
Yu, Haoyu S., Fiedler, Lucas J., Alecu, I. M., & Truhlar, Donald G.. Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries. Netherlands. doi:10.1016/j.cpc.2016.09.004.
Yu, Haoyu S., Fiedler, Lucas J., Alecu, I. M., and Truhlar, Donald G.. 2017. "Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries". Netherlands. doi:10.1016/j.cpc.2016.09.004.
@article{osti_1396480,
title = {Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries},
author = {Yu, Haoyu S. and Fiedler, Lucas J. and Alecu, I. M. and Truhlar, Donald G.},
abstractNote = {},
doi = {10.1016/j.cpc.2016.09.004},
journal = {Computer Physics Communications},
number = C,
volume = 210,
place = {Netherlands},
year = {2017},
month = {1}
}