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Pressure:
1 eV/Angstrom3 = 160.2176487 GPa
1 Ha/Bohr3 = 29421.010901602753 GPa
1 GPa = 10 kbar = 145037.738007218 pound/square inch
1 Mbar = 100 GPa
1 kbar = 0.1 GPa
1 atm = 1.01325 bar = 0.000101325 GPa
1 pascal = 1.0E-09 GPa
Energy:
1 Hartree = 2 Ryd = 27.211396 eV (nist - 27.21138386)
1 kJ/mol = 0.010364 eV/atom
1 Joule = 6.24150965x10^(18) eV (CODATA)
1 eV = 1.602176487*10^(-19) Joules
Length:
1 Bohr = 0.529177208 Angstrom
Chemical Accuracy:
1 Kcal/mole = 43.36 meV
1 milli-Hartree (0.001) convergence = 27 milli-eV convergence
1.5 milli-Hartree (0.0015) convergence = chemical accuracy
quantity
1 mol = 6.02214179x10^23
IA64 Computer memory
1 MegaWord = 8 MegaBytes
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