Energy


Hartree → kcal mol-1 and eV
Hartree =  0 kcal mol-1 =  0 eV
kcal mol-1 → Hartree and eV
kcal mol-1 =  0 Hartree =  0 eV
eV → Hartree and kcal mol-1
eV =  0 Hartree =  0 kcal mol-1


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


Length


Å → Bohr
Å = 0 Bohr
Bohr → Å
Bohr = 0 Å

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