AMBITDatabase HELP
Electronic descriptors calculation
(last revision - 14 June 2007)
For electronic descriptors
WinMOPAC is launched and calculates following descriptors
- FINAL HEAT
OF FORMATION
- IONIZATION
POTENTIAL,
- ELECTRONIC
ENERGY,
- MOLECULAR
WEIGHT,
- eHOMO,
- CORE-CORE
REPULSION,
- eLUMO,
- TOTAL
ENERGY
Developed (2006,2007) by Joanna Jaworska and Nina Jeliazkova for CEFIC-LRI