Table 5. Two-Photon Absorption Cross-Section Calculated at the CAM-B3LYP/6-311++G(d,p) Level of Theory^a.

			two-photon tensor elements
environment	transition	energy (eV)	Sxx	Syy	Szz	Sxy	Sxz	Syz	δ2PAa.u. (a.u.)	δ2PAGM (GM)
gas phase	1	2.68	0.0	0.0	–0.0	–0.0	3.3	–0.4	0.02	0.03
	2	2.80	–180.8	–3.5	0.2	41.4	0.0	–0.0	40.7	77.20
water	1	2.56	–435.2	–17.0	0.7	106.6	0.0	–0.0	202	383.15
	2	2.65	–0.0	–0.0	–0.0	0.0	7.4	–0.9	0.08	0.15

^aThe factors of conversion are 1 au = 1.896788 × 10^–50 cm⁴ s/photon, and 1 GM = 10^–50 cm⁴ s/photon.