ioChem-BD Browse - UdG: Browsing Browse

Browsing by Subject Diels–Alder reaction

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 61 to 80 of 83 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Dec-2021	TS(3Bendo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.7308121; Eh
15-Dec-2021	TS(3Bendo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.7308121; Eh
15-Dec-2021	TS(3Bendo)-ost	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.6684677; Eh
15-Dec-2021	TS(3Bexo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.733393; Eh
15-Dec-2021	TS(3Bexo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.733393; Eh
15-Dec-2021	TS(3Bexo)-ost	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.6500374; Eh
15-Dec-2021	TS(int2Aendo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.754274; Eh
15-Dec-2021	TS(int2Aexo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.7513352; 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

Showing results 61 to 80 of 83 < previous next >