All Questions
Tagged with theoretical-chemistry energy
3
questions with no upvoted or accepted answers
3
votes
0
answers
85
views
State-of-the-art results on molecular vibronic energy calculation
Could someone kindly point me to the latest records in scale, accuracy, or timescale for molecular vibronic energy calculation?
I tried to start with Google Scholar: https://scholar.google.com/scholar?...
- 245
2
votes
0
answers
95
views
What is the largest known zero-point energy for a molecule?
I was surprised to find out that the zero-point energy (ZPE) for the ground state of $\ce{BH3}$ is a few thousand $\pu{cm-1}$, because for molecules I usually work with, it's much smaller. Does anyone ...
- 1,452
1
vote
0
answers
52
views
What's causing my energy calculations to be wrong?
I'm calculating the energy density of certain flammable compounds in MJ/kg. To do this I compare the sum of the bond strengths of the reactants to the products and then extrapolate the energy density ...
- 21