Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
© 2020 The Authors This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6–311++G(d,p) basis set. In total, 1504 structu...
Saved in:
| Main Authors: | , |
|---|---|
| Other Authors: | |
| Published: |
2020
|
| Subjects: | |
| Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/54721 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Mahidol University |