MNDO and MNDO/H calculations on hydrogen bonds—a comparison with ab initio and CNDO/2 methods
✍ Scribed by J. Koller; V. Harb; M. Hodošček; D. Hadži
- Book ID
- 119116328
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 541 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract A systematic theoretical investigation on a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both __ab initio__ and density functional methods. Full geometry optimizations are performed at the Moller–Plesset secon
The semiempirical MNDO and MIND013 methods are used to study the various tautomeric forms of histamine, 2-methylhistamine, and 4-methylhistamine. Comparisons of the optimized structures and tautomerization energies are made with values obtained from ab initio Hartree-Fock calculations using the 3-21
Various empirical potentials (AMBER 3.0, AMBER 4.1, CHARMM 23, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, PM3, MNDO/M) were tested to reproduce the ab initio MP2 stabilization energies of DNA H-bonded base pairs (26 different base pairs). The best performance of an empiric