Tam10MSci

Stage 1

Anthracene and Maleic Anhydride

B3LYP/6-31G(d)

Calculation:	Log:	Energy (a.u.):	Relative Energy (a.u.):	Relative Energy (kj•mol-1):	Frequency (cm-1):
Anthracene:	Anthracene/Anthr631.log	-539.53052358			93.44
Maleic Anhydride:	MaleicAnhydride/Mal631.log	-379.2895447			167.83
Transition State:	Anthracene/AnthMalTS631.log	-918.7876384	0.03242992	85.14	-469.28
Product:	Anthracene/AnthMalProd631.log	-918.8472106	-0.02714231	-71.26	53.18

ONIOM (6,2)

Calculation:	Log:	Low Real Energy (AM1 a.u.):	High Model Energy (B3LYP/6-31G(d) a.u.):	Low Model Energy (AM1 a.u.):	Energy (a.u.):	Relative Energy (a.u.):	Relative Energy (kj•mol-1):	Frequency (cm-1):
Anthracene:	Anthracene/ONIOMAnth6.log	0.10073	-232.236763	0.052123	-232.188156			90.46
Maleic Anhydride:	MaleicAnhydride/ONIOMMal2.log	-0.121512	-78.57613	0.039987	-78.73763			155.11
Transition State:	Anthracene/ONIOMAnthMalTS.log	0.028497	-310.748532	0.155979	-310.876014	0.04977	130.68	-610.74
Product:	Anthracene/ONIOMAnthMalProd.log	-0.070991	-310.77897	0.099309	-310.949269	-0.02348	-61.65	60.58

ONIOM (6,7)

Calculation:	Log:	Low Real Energy (AM1 a.u.):	High Model Energy (B3LYP/6-31G(d) a.u.):	Low Model Energy (AM1 a.u.):	Energy (a.u.):	Relative Energy (a.u.):	Relative Energy (kj•mol-1):	Frequency (cm-1):
Anthracene:	Anthracene/ONIOMAnth6.log	0.10073	-232.236763	0.052123	-232.188156			90.46
Maleic Anhydride:	MaleicAnhydride/ONIOMMal7.log	-0.116101	-379.289389	-0.116101	-379.289389			167.83
Transition State:	Anthracene/ONIOMAnthMalTS67.log	0.032917	-611.469595	-0.002749	-611.433928	0.043617	114.52	-603.57
Product:	Anthracene/ONIOMAnthMalProd67.log	-0.066479	-611.482774	-0.055675	-611.493578	-0.016033	-42.09	52.45

Comparison

	Transition State:			Product:
Method:	B3LYP/6-31G(d):	ONIOM(6,2):	ONIOM(6,7):	B3LYP/6-31G(d):	ONIOM(6,2):	ONIOM(6,7):
a (Å):	2.22	2.30	2.25	1.57	1.57	1.58
b (Å):	2.22	2.30	2.25	1.57	1.57	1.58

Coronene and Maleic Anhydride

B3LYP/6-31G(d)

Calculation:	Log:	Energy (a.u.):	Relative Energy (a.u.):	Relative Energy (kj•mol-1):	Frequency (cm-1):
Coronene:	Coronene/Cor2631.log	-921.89798717			91.17
Maleic Anhydride:	MaleicAnhydride/Mal631.log	-379.2895447			167.83
Transition State:	Coronene/CoroneneMalTS631.log	-1301.07991972	0.10761215	282.54	-383.77
IRC (Reactants):	Coronene/CorMalIRC631.log	-1301.1885988	-0.00106693	-2.8
IRC (TS):	Coronene/CorMalIRC631.log	-1301.07991972	0.10761215	282.54
IRC (Prod):	Coronene/CorMalIRC631.log	-1301.08089231	0.10663956	279.98
Products:	Coronene/CorMalProd631.log	-1301.08092305	0.10660882	279.9	55.15

ONIOM (6,2)

Calculation:	Log:	Low Real Energy (AM1 a.u.):	High Model Energy (B3LYP/6-31G(d) a.u.):	Low Model Energy (AM1 a.u.):	Energy (a.u.):	Relative Energy (a.u.):	Relative Energy (kj•mol-1):	Frequency (cm-1):
Coronene:	Coronene/ONIOMCor6.log	0.154579	-232.214107	0.081699	-232.141227			88.76
Maleic Anhydride:	MaleicAnhydride/ONIOMMal2.log	-0.121512	-78.57613	0.039987	-78.73763			155.11
Transition State:	Coronene/ONIOMCoroneneMalTS.log	0.163937	-310.752869	0.154684	-310.743616	0.135241	355.08	-705.42
Product:	Coronene/ONIOMCorMalProd.log	0.154579	-232.214107	0.081699	-310.756866	0.121991	320.29	57.21

ONIOM (6,7)

Calculation:	Log:	Low Real Energy (AM1 a.u.):	High Model Energy (B3LYP/6-31G(d) a.u.):	Low Model Energy (AM1 a.u.):	Energy (a.u.):	Relative Energy (a.u.):	Relative Energy (kj•mol-1):	Frequency (cm-1):
Coronene:	Coronene/ONIOMCor6.log	0.154579	-232.214107	0.081699	-232.141227			88.76
Maleic Anhydride:	MaleicAnhydride/ONIOMMal7.log	-0.116101	-379.289389	-0.116101	-379.289389			167.83
Transition State:	Coronene/ONIOMCorMalTS67.log	0.165956	-611.468973	-0.011712	-611.291306	0.139310	365.76	-636.38
Product:	Coronene/ONIOMCorMalProd67.log	0.134008	-611.49323	-0.05966	-611.299562	0.131054	344.08	47.06