HF
QCISD(T)
MP2dz
MP2tz
ZPE
Corr.ΔH
Clear molecule
H
Li
Be
B
C
N
O
F
Na
Mg
Al
Si
P
S
Cl
Br
Clear atoms
Please clear the example data before proceeding.
Eng = HF + a|b(QCISD(T) - HF) + c|d(MP2(aug-cc-pvTz) - MP2(aug-cc-pvDz))
Parameters:
a =
b =
c =
d =
Energy (Hartree):
Atomization energy (kcal/mol):
ΔH
f
°(0K):
ΔH
f
°(298K):
Compute