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GoodVibes: automated thermochemistry for heterogeneous computational chemistry data

Abstract:

GoodVibes is an open-source Python toolkit for processing the results of quantum chemical calculations. Thermochemical data are not simply parsed, but evaluated by evaluation of translational, rotational, vibrational and electronic partition functions. Changes in concentration, pressure, and temperature can be applied, and deficiencies in the rigid rotor harmonic oscillator treatment can be corrected. Vibrational scaling factors can also be applied by automatic detection of the level of theor...

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Publication status:
Published
Peer review status:
Under review

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Publisher copy:
10.12688/f1000research.22758.1

Authors


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Role:
Author
ORCID:
0000-0003-0135-9624
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Role:
Author
ORCID:
0000-0002-0769-7168
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Role:
Author
ORCID:
0000-0002-5843-9660
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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Organic Chemistry
Oxford college:
St Hilda's College
Role:
Author
ORCID:
0000-0002-0104-4166
Publisher:
F1000Research Publisher's website
Journal:
F1000Research Journal website
Volume:
9
Article number:
291
Publication date:
2020-04-24
DOI:
EISSN:
2046-1402
Language:
English
Keywords:
Pubs id:
1103618
Local pid:
pubs:1103618
Deposit date:
2020-07-31

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