pypi.org "rrho" keyword
aarontools 1.1
Tools for measuring and manipulating molecular structures21 versions - Latest release: almost 2 years ago - 1 dependent repositories - 275 downloads last month - 63 stars on GitHub - 1 maintainer
goodvibes 4.4.0
A python program to compute corrections to thermochemical data from frequency calculations13 versions - Latest release: about 2 months ago - 2 dependent packages - 1 dependent repositories - 21 thousand downloads last month - 179 stars on GitHub - 1 maintainer
overreact 1.2.0
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data4 versions - Latest release: over 3 years ago - 1 dependent repositories - 19 downloads last month - 65 stars on GitHub - 1 maintainer
Related Keywords
thermochemistry
3
vibrational-entropies
2
compchem
2
computational-chemistry
2
gaussian
2
python
2
computational
1
orca
1
quasi-harmonic
1
chemical-kinetics
1
microkinetics
1
reactions
1
automation
1
cli
1
computational-chemistry-logfiles
1
dsl
1
first-principles
1
in-silico
1
library
1
modeling
1
overreact
1
qrrho
1
quantum-tunneling
1
chemistry
1
utility
1
catalysis
1
density-functional-theory
1
dft
1
dft-calculations
1
ir-spectra
1
orca-quantum-chemistry
1
psi4
1
quantum-chemistry
1
quantum-chemistry-automation
1
quasi-harmonic-approximation
1
steric-parameters
1
sterimol-parameters
1
temperature
1
dispersion
1