Rep:Mod:Sh1234567

	HF/3-21G			B3LYP/6-31G(d)
	Electronic energy	Sum of electronic and zero-point energies	Sum of electronic and thermal energies	Electronic energy	Sum of electronic and zero-point energies	Sum of electronic and thermal energies
		at 0 K	at 298.15 K		at 0 K	at 298.15 K
1,3-Cyclohexadiene	0.02771129	0.152502	0.157726
Maleic acid	-0.12182418	-0.077322	-0.0721119
Endo TS	-0.05150480	0.133494	0.143684	-612.68339576	-612.502208	-612.491836
Exo TS	-0.05041976	0.134882	0.144883	-612.67933542	-612.498004	-612.487667

	HF/3-21G	HF/3-21G	B3LYP/6-31G*	B3LYP/6-31G*	Expt.
	at 0 K	at 298.15 K	at 0 K	at 298.15 K	at 0 K
ΔE (Chair)					33.5 ± 0.5
ΔE (Boat)					44.7 ± 2.0

	AM1	6-31G*
Endo TS	Shuang_IRC_100_endo_am1.PNG ‎	Shuang_IRC_100_endo_631G.PNG	-806.39	-446.55
Exo TS	Shuang_IRC_100_exo_am1.PNG	-	-812.32	-448.26

	HF/3-21G			B3LYP/6-31G(d)
	Electronic energy	Sum of electronic and zero-point energies	Sum of electronic and thermal energies	Electronic energy	Sum of electronic and zero-point energies	Sum of electronic and thermal energies
		at 0 K	at 298.15 K		at 0 K	at 298.15 K
Chair TS	-231.61932232	-231.466700	-231.461343	-234.55693182	-234.414910	-234.408982
Boat TS	-231.60280223	-231.450930	-231.445302	-234.54307862	-234.402360	-234.396016
Reactant (anti1)	-231.69253529	-231.539543	-231.532565	-234.61171166	-234.469215	-234.461866