Table 3.

Internal energies, enthalpies, and Gibbs free energies at 298 K as well as zero-point energies in Hartree for equilibrium geometries calculated at PBE0/6–311 G*.

Name	Configuration labels	Zero-point energy	Internal energy	Enthalpy	Gibbs free energy
urea	S0	0.064889	−225.003897	−225.002952	−225.034471
	S1	0.063203	−224.833948	−224.833004	−224.864906
acrolein	cis	0.061739	−191.659894	−191.658950	−191.690666
	trans	0.061651	−191.662575	−191.661631	−191.693219
alanine	M1	0.109337	−323.341211	−323.340266	−323.378521
	M2	0.109246	−323.340162	−323.339218	−323.377569
	M3	0.109374	−323.343497	−323.342553	−323.381201
	M4	0.109444	−323.341246	−323.340302	−323.379244
toluene	S0	0.128413	−271.147757	−271.146813	−271.184937
thymine	S0	0.116300	−453.619459	−453.618515	−453.659639
	S1	0.111405	−453.462545	−453.461601	−453.505670
2-nitrophenol	S0	0.109033	−511.416925	−511.415981	−511.457003
	S1	0.106279	−511.303268	−511.302324	−511.343685
urocanic acid	cis_1	0.122180	−491.640193	−491.639249	−491.681775
	cis_2	0.121977	−491.631662	−491.630717	−491.673906
	cis_3	0.121620	−491.626216	−491.625272	−491.668891
	cis_4	0.121540	−491.622001	−491.621057	−491.665514
	trans_1	0.121364	−491.632694	−491.631750	−491.675827
	trans_2	0.121303	−491.631542	−491.630598	−491.674790
	trans_3	0.121287	−491.631045	−491.630101	−491.674367
	trans_4	0.121156	−491.629269	−491.628325	−491.672802
SMA	cis_1	0.155418	−439.636104	−439.635160	−439.679357
	cis_2	0.154860	−439.633528	−439.632583	−439.678102
	trans_1	0.156101	−439.652596	−439.651652	−439.694504
	trans_2	0.155229	−439.629338	−439.628394	−439.672614
DMABN	S0	0.173349	−457.823813	−457.822869	−457.871344
	S1	0.168365	−457.693323	−457.692379	−457.743172
o-HBDI	cis	0.168252	−645.071678	−645.070734	−645.119328
	trans	0.167892	−645.060147	−645.059203	−645.107665

Linear-response time-dependent DFT approach was used for S₁ minima.