ioChem-BD Browse - UdG: Browsing Browse

Browsing by Author Artigas, Albert

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 338 to 357 of 525 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Jun-2019	/OPTFREQ TS_A53AA_ENDO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-1530.99018686; Eh
12-Jun-2019	/OPTFREQ TS_A53AA_EXO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-1530.97978042; Eh
12-Jun-2019	/OPTFREQ TS_A53AA_EXO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-1530.98246498; Eh
3-Oct-2019	/OPTFREQ TS_A5A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.28782023; Eh
3-Oct-2019	/OPTFREQ TS_A5PA5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.26917919; Eh
3-Oct-2019	/OPTFREQ TS_A6A7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.27071527; Eh
3-Oct-2019	/OPTFREQ TS_A7A8	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.28590413; Eh
3-Oct-2019	/OPTFREQ TS_B1B2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-4655.20541141; Eh
3-Oct-2019	/OPTFREQ TS_B3A4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.23443593; Eh
12-Jun-2019	/OPTFREQ TS_C1A2	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3674.19607774; Eh
3-Oct-2019	/OPTFREQ TS_C1C2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	-	-	-
3-Oct-2019	/OPTFREQ TS_C1C2P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UB3LYP	-	-3240.47115297; Eh
3-Oct-2019	/OPTFREQ TS_C2C3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	-	-3240.51321170; Eh
3-Oct-2019	/OPTFREQ TS_C2C3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	-	-3240.49682731; Eh
3-Oct-2019	/OPTFREQ TS_C3A9	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3240.54298486; Eh
21-May-2019	PRODUCT_3AA	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	-	-1531.2412113; Eh
21-May-2019	PRODUCT_3AAP	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	-	-1531.2408812; Eh
21-May-2019	PRODUCT_4A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	-	-1185.3120056; Eh
3-Oct-2019	PRODUCT_55_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.29394384; Eh
3-Oct-2019	PRODUCT_55_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point TS	UB3LYP	-	-2785.28609242; Eh

Showing results 338 to 357 of 525 < previous next >