parameter

value

lattice parameter
(Å)

bulk modulus
(GPa)

atomization energy
(kcal/mol)

integration of

1

5.1732

-

–393.8

total energy

2

5.2565

-

–247.4

(parameter 1)

3

5.4085

101.45

–245.5

4

5.4081

102.86

–245.5

integration

1

5.4083

101.48

–245.5

of matrix elements

2

5.4085

101.45

–245.5

(parameter 2)

3

5.4086

101.42

–245.5

4

5.4086

101.43

–245.5

auxiliary basis set

1

5.4356

96.73

–239.9

(parameter 3)

2

5.4085

101.45

–245.5

3

5.4088

102.06

–246.0

experiment

5.43

101

–216