Energy

Table 1. setting scale factors for energy
kcal mol^-1/Hartree = (default: 627.5095)
eV/Hartree = (default: 27.2114)
小数点以下 桁で 四捨五入する

• A-B type (Hartree → kcal mol^-1 and eV)

  A /Hartree	– B /Hartree	= (A – B)/Hartree	= (A – B)/kcal mol-1	= (A – B)/eV
  	–	= 0	= 0	= 0

• A+B type (Hartree → kcal mol^-1 and eV)

  A /Hartree	+ B /Hartree	= (A + B)/Hartree	= (A + B)/kcal mol-1	= (A + B)/eV
  	+	= 0	= 0	= 0

Length

Table 2. setting scale factors for length
Å/Bohr = (default: 0.5291772083)
小数点以下 桁で 四捨五入する