. Author manuscript; available in PMC: 2015 Oct 24.

Published in final edited form as: J Chem Theory Comput. 2013 Jul 9;9(7):3035–3042. doi: 10.1021/ct4003288

Table 4.

Formaldehyde excitation energy (eV) for the n → π* transition with the aug-cc-pVDZ basis set with two, four, and six water molecules and PCM. “Full-PCM” refers to the calculation done on the entire system with the EOM-CCSD-PCM schemes.

	2		4		6
	Full-PCM	FQ-PCM	Full-PCM	FQ-PCM	Full-PCM	FQ-PCM
FRF	4.436	4.472	4.408	4.451	4.503	4.479
PTE	4.348	4.358	4.319	4.341	4.422	4.369
PTE(S)	4.317	4.323	4.287	4.306	4.395	4.335
PTES	4.328	4.335	4.298	4.318	4.405	4.347
PTED	4.374	4.356	4.347	4.338	4.451	4.368