Main Page
Acknowledgements
Scope of this Guide
What's New in Spartan'04
Table of Contents
Section I
  Chapter 1
Section II
  Chapter 2
  Chapter 3
  Chapter 4
  Chapter 5
  Chapter 6
  Chapter 7
Section III
  Chapter 8
  Chapter 9
  Chapter 10
  Chapter 11
  Chapter 12
  Chapter 13
  Chapter 14
  Chapter 15
  Chapter 16
  Chapter 17
Appendix:
A B C D E F G H I

Chapter 14 - The Display メニュー
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Table 14-3: 分子力学あるいは量子化学計算によって得られる量 (con't)
(Quantities from Molecular Mechanics or Quantum Chemical Calculations (con't))
   
ENERGYAQ energy including SM5.4 aqueous solvent correction (hartrees)
ENTROPY entropy (cal/mol degree)
FREEENERGY free energy (kcal/mol)
HOMO(-n) energy of nth orbital below the HOMO (hartrees)
HOMOBETA(-n)
energy of the nth orbital below the HOMO in the b spin manifold (hartrees)
ISOTOPE(i) mass number of atom i
LENGTH (i) length of bond i (Å)
LOGPC LogP from Crippen model
LOGPV LogP from Villar model
LUMO(+n) energy of the nth orbital above the LUMO (hartrees)
LUMOBETA(+n)
energy of the nth orbital above the LUMO in the b spin manifold (hartrees)
MULLIKEN(i) Mulliken charge on atom i (electrons)
NATURAL(i) natural charge on atom i (electrons)
ZEROPOINT zero-point energy (kcal/mol)
WEIGHT molecular weight (amu)