Table 4.

Comparison of two-photon absorption calculations using PBE0 and CAM-B3LYP functionals.

		PBE0			CAM-B3LYP
Mol.	λex [nm]	2PA strength 103 [a.u.]	2PA cross section 103 [GM]	λex [nm]	2PA strength 103 [a.u.]	2PA cross section 103 [GM]
6a	469	0.427	0.002	392	0.222	0.002
	415	230.0	1.492	336	166.0	1.650
	398	0.016	0	315	0.007	0
	359	4.482	0.039	315	4.340	0.049
	323	0.592	0.006	314	0.011	0
7	373	0.040	0	338	0.023	0
	327	0.005	0	283	0.191	0.003
	322	31.10	0.338	281	39.70	0.561
	316	0.942	0.011	273	9.570	0.144
	309	41.26	0.482	270	3.560	0.054
8	400	0.060	0	358	0.037	0
	347	0.010	0	296	92.00	1.180
	339	126.6	1.235	293	0.004	0
	317	0.042	0	276	4.990	0.073
	316	9.611	0.108	275	0.039	0.001
9	393	0.060	0	353	0.042	0
	338	0.009	0	291	78.40	1.030
	325	100.0	0.998	289	0.004	0
	321	0.062	0.001	274	6.180	0.092
	318	25.88	0.285	273	0.052	0.001
10	385	0.039	0	346	0.032	0
	384	0.042	0	289	2.190	0.029
	381	0.050	0	289	0.347	0.005
	335	0.006	0	288	0.020	0
	323	62.00	0.665	284	62.60	0.867
15	469	0	0	404	0	0
	405	273.1	1.861	333	232.0	2.330
	349	0	0	316	0.077	0.001
	324	0.547	0.006	315	5.190	0.058
	324	0.134	0.001	287	0.002	0