ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
10
11
12
13
14
15
16
...
17
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2021	B_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2278.66838812; Eh
	29-Sep-2021	CO2	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-188.339412219; Eh
	29-Sep-2021	Reactants_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2507.50599312; Eh
	11-Feb-2022	/Pathway_c5c4_cat C1_Al	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.30521672; Eh
	11-Feb-2022	/Pathway_c5c4_cat Int3C	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.31144320; Eh
	11-Feb-2022	/Pathway_c5c4_cat Int4C	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.32245540; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat Int3B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.25144064; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat Int4B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.26142345; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat TS4B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.24612549; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat C1	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.985868487; Eh

Results 121-130 of 167 (Search time: 0.002 seconds).