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
1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20
21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37


Table 14-4: 単位換算および定数(Conversion Factors and Constants)
       
ANGS2AU Ångstroms to atomic units KCAL2EV kcal/mol to eV
AU2ANGS atomic units to Ångstroms KCAL2HART kcal/mol to hartrees
EV2HART eV to hartrees KCAL2KJ kcal/mol to kJ/mol
EV2KCAL eV to kcal/mol KJ2EV kJ/mol to eV
EVTOKJ eV to kJ/mol KJ2HART kJ/mol to hartrees
HART2KCAL hartrees to kcal/mol KJ2KCAL kJ/mol to kcal/mol
HART2EV hartrees to eV PI p
HART2KJ hartrees to kJ/mol    
       


Table 14-5: ユーザー定義の例(User Defined Expressions)
   
E/area = @ENERGY/@AREA energy divided by surface area
RelE = @ENERGY-@REF (6,@ENERGY) energy relative to energy of molecule in row 6
Eq = @EXP (-@ENERGY/592.1) equilibrium constant at room temperature
EnergyFilter = @ENERGY<-99.43 "true" (0) for all energies <-99.43
RowFilter = @ROW>10 "true" (0) all entries past row 10