ioChem-BD Browse - UdG: Browsing Browse

Browsing by Author Besalú-Sala, Pau

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 210 to 229 of 469 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Jul-2022	isomerization_TS_H	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UM06L	DEF2SVP	-2370.06982102; Eh
5-Jul-2022	isomerization_TS_OMe	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06L	DEF2SVP	-2484.50013958; Eh
15-Dec-2021	IV_d_mecp	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2488.838672; Eh
15-Dec-2021	IV_sext_pytacn	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2257.7565323; Eh
28-Jul-2022	KIE_RC_S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-4883.5405296; Eh
28-Jul-2022	KIE_RC_S2	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-4883.5243857; Eh
28-Jul-2022	KIE_TS_carb-S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2SVP	-3974.64865664; Eh
28-Jul-2022	KIE_ts_oxo_S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2SVP	-4879.60256632; Eh
13-Sep-2021	methoxyethene-endo-p-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1415637; Eh
13-Sep-2021	methoxyethene-endo-p-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1072566; Eh
13-Sep-2021	methoxyethene-endo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1405979; Eh
13-Sep-2021	methoxyethene-endo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1087621; Eh
13-Sep-2021	methoxyethene-exo-p-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1413043; Eh
13-Sep-2021	methoxyethene-exo-p-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1075409; Eh
13-Sep-2021	methoxyethene-exo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1392053; Eh
13-Sep-2021	methoxyethene-exo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1075954; Eh
28-Jul-2022	min_RR	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-4199.99006817; Eh
28-Jul-2022	min_SS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-4199.99747376; Eh
26-Apr-2023	minRR_correct	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2SVP	-4199.9940767; Eh
18-Oct-2022	n2	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-108.9596463; Eh

Showing results 210 to 229 of 469 < previous next >