Table V.
Comparison between the W[Q5;Q5;TQ5] and W[56;56;Q56] approaches [a]. Energies are in kcal/mol.
|
W[56;56;Q56] |
Error |
W[Q5;Q5;TQ5] |
Error |
W[56;56;Q56] |
|
|
Tot. Atom. |
Tot. Atom. |
— W[Q5;Q5;TQ5] |
|||
|
Energy [a] |
Energy [a] |
||||
|
N2 |
227.94 |
-0.48 |
228.03 |
-0.39 |
-0.09 |
|
O2 |
119.68 |
-0.54 |
119.60 |
-0.62 |
0.08 |
|
F2 |
37.67 |
-0.57 |
37.63 |
-0.61 |
0.04 |
|
HF |
141.14 |
-0.04 |
141.15 |
-0.03 |
0.00 |
|
CO |
259.18 |
-0.09 |
259.21 |
-0.06 |
-0.03 |
|
NO |
152.12 |
-0.42 |
152.09 |
-0.44 |
0.02 |
|
H2O |
232.55 |
-0.05 |
232.62 |
0.02 |
-0.08 |
a) See text for definition of approaches.