SDB-cc supplementary material

Supplementary material to paper:

W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions

Amir Karton, Elena Rabinovich, Jan M.L. Martin* and Branko Ruscic

Journal of Chemical Physics, in press [A6.07.059]

Electronic preprint in arXiv.org
Raw total energies for all species involved:
- Workbook in Excel format
- CSV (Comma-Separated Values) files grouped by program system used to generate: ACES, MOLPRO, MRCC, scalar relativistics (MOLPRO), DBOC (ACES), Post-CCSD(T) core corr. (mixed)
- tab-delimited text files grouped by program system used to generate: ACES, MOLPRO, MRCC, scalar relativistics (MOLPRO), DBOC (ACES), Post-CCSD(T) core corr. (mixed)
Reference geometries used (ASCII text)
more to follow

In case of problems, Email comartin@wicc.weizmann.ac.il

Some relevant hyperlinks:

Useful sources for atomic fine structure data: NIST database and Harvard database
Documentation of MOLPRO basis set input
PNL-EMSL Gaussian basis set online data base (UK mirror)

Table of atomic spin-orbit corrections used


Atom	in cm^-1	in kcal/mol	in eV	in kJ/mol
H	0.0	0.000	0.00000	0.00
B	10.1	0.029	0.00125	0.12
C	29.6	0.085	0.00367	0.35
N	0.0	0.000	0.00000	0.00
O	78.0	0.223	0.00967	0.93
F	134.7	0.385	0.01670	1.61
Al	74.7	0.214	0.00926	0.89
Si	149.7	0.428	0.01856	1.79
P	0.0	0.000	0.00000	0.00
S	195.8	0.560	0.02427	2.34
Cl	294.1	0.841	0.03647	3.52
Ga	550.8	1.575	0.06829	6.59
Ge	969.0	2.771	0.12014	11.59
As	0.0	0.000	0.00000	0.00
Se	944.8	2.701	0.11714	11.30
Br	1228.4	3.512	0.15230	14.70
In	1475.0	4.217	0.18288	17.65
Sn	2468.2	7.057	0.30602	29.53
Sb	0.0	0.000	0.00000	0.00
Te	2106.5	6.023	0.26117	25.20
I	2534.4	7.246	0.31422	30.32

Source for fine structure data: Harvard data base, except for Br: NIST database, and I: M. W. Chase Jr., C. A. Davies, J. R. Downey Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF thermochemical tables, 3rd edition, 14, Supplement 1 (1985).