Table IX.
Examples of W1 calculations for some larger organic molecules. All energies are in kcal/mol.
Benzene |
Trans-butadiene |
|
SCF limit |
1044.95 |
775.26 |
Valence corr. limit |
317.62 |
233.39 |
core corr. |
7.09 |
4.65 |
scalar relativistics |
-0.97 |
-0.63 |
spin-orbit |
-0.51 |
-0.34 |
Calculated TAEe |
1368.19 |
1012.33 |
ZPVE |
62.04 |
52.51 |
Calculated TAE0 |
1306.15 |
959.81 |
Error |
0.04 |
-0.31 |
Experimental TAE0 [d] |
1306.11±0.12 [a] |
960.13±0.19 [b] |
959.39±0.23 [c] |
a) E. J. Prosen, R. Gilmont, and F. D. Rossini, J. Res. NBS 34, 65 (1945).
b) E. J. Prosen, F. W. Maron, and F. D. Rossini, J. Res. NBS 46, 106 (1951).
Including the error for the heat of formation of carbon brings the total error to ±0.47 kcal/mol.
c) E. J. Prosen, and F. D. Rossini, J. Res. NBS 34, 59 (1945). Including the error for the heat of formation of carbon brings the total error to ±0.49 kcal/mol.
d) Experimental data were converted from 298 K to 0 K using H 298-H0 data for C (g), C (gr), H (g), and H2 (g) from reference 12, and computed rigid rotor-harmonic oscillator H298-H0 for the molecule, using the unscaled B3LYP/VTZ harmonic frequencies