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VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)
https://vlachosgroup.github.io/pMuTT/
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Conversion from Hartree to eV is incorrect #173

Closed wittregr closed 1 year ago

wittregr commented 3 years ago

Version of pMuTT 1.2.21

python 3.8.5

Describe the bug Converting Hartree to eV results in a value of 1 Ha = 27.21352655601672 eV

The NIST value is reported as: 1 Ha = 27.211386245988 eV

This is due to the low precision of: 1 J = 6.242e+18 eV included in pMuTT The NIST value for this is: 1 J = 6.2415090744607553e+18 eV

Replacing this value in pMuTT constants results in the correct Hartree - eV conversion.