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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/OPTFREQ C2P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	-	-3240.51908980; Eh
3-Oct-2019	/OPTFREQ C3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-3240.54336634; Eh
3-Oct-2019	/OPTFREQ C3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	-	-3240.50181365; Eh
3-Oct-2019	/OPTFREQ C60	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-2286.42775672; Eh
3-Oct-2019	/OPTFREQ CATALYST	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1414.66453140; Eh
3-Oct-2019	/OPTFREQ DIYNE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-954.025450047; Eh
3-Oct-2019	/OPTFREQ PRODUCT	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3240.56930474; Eh
12-Jun-2019	/OPTFREQ PRODUCT_3AA	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	-	-1531.07078434; Eh
12-Jun-2019	/OPTFREQ PRODUCT_3AAP	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	-	-1531.07226131; Eh
12-Jun-2019	/OPTFREQ PRODUCT_4A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	-	-1185.18364791; Eh
12-Jun-2019	/OPTFREQ TS_A1A2	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3674.21402902; Eh
3-Oct-2019	/OPTFREQ TS_A1A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2368.75661508; Eh
12-Jun-2019	/OPTFREQ TS_A2A3	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3674.25695814; Eh
12-Jun-2019	/OPTFREQ TS_A2A3PP_ENDO	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.08087398; Eh
12-Jun-2019	/OPTFREQ TS_A2A3PP_EXO	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.08043852; Eh
12-Jun-2019	/OPTFREQ TS_A3A4	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3674.25400838; Eh
3-Oct-2019	/OPTFREQ TS_A3A4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.27451617; Eh
12-Jun-2019	/OPTFREQ TS_A3A4P_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.08931793; Eh
12-Jun-2019	/OPTFREQ TS_A3A4P_ENDO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.08479574; Eh
12-Jun-2019	/OPTFREQ TS_A3A4P_EXO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.08118178; Eh

Showing results 3956 to 3975 of 5241 < previous next >