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 470 to 489 of 525 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/SPE TS_C1C2P_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UM06	-	-3239.0955597; Eh
3-Oct-2019	/SPE TS_C2C3_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UM06	-	-3239.1371696; Eh
3-Oct-2019	/SPE TS_C2C3P_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UM06	-	-3239.1250378; Eh
3-Oct-2019	/SPE TS_C3A9_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06	-	-3239.1720327; Eh
3-Oct-2019	TS1_55_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.22892587; Eh
3-Oct-2019	TS1_55_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.23034467; Eh
3-Oct-2019	TS1_56d_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	-	-2785.22389201; Eh
3-Oct-2019	TS1_56d_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	-	-2785.22537826; Eh
3-Oct-2019	TS1_66_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.20774107; Eh
3-Oct-2019	TS1_66_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.21305952; Eh
3-Oct-2019	TS2_55_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.24962224; Eh
3-Oct-2019	TS2_55_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.24734895; Eh
3-Oct-2019	TS2_56d_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.22810934; Eh
3-Oct-2019	TS2_56f_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.24870535; Eh
3-Oct-2019	TS2_66_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.21809268; Eh
3-Oct-2019	TS_55_CONCERTED	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-2785.22568918; Eh
3-Oct-2019	TS_56d_CONCERTED	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-2785.22292762; Eh
3-Oct-2019	TS_56f_CONCERTED	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-2785.22952927; Eh
3-Oct-2019	TS_66_CONCERTED	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-2785.21244452; Eh
21-May-2019	TS_A1A2	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-3674.5202321; Eh

Showing results 470 to 489 of 525 < previous next >