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

Search

previous
1
...
8
9
10
11
12
13
14
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Nov-2021	/Circular_Dichroism CD_(R)-2,3-allenol	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
	26-Nov-2021	/Optimized_Structures Center_of_Cluster_5_(R)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB2PLYP-FC	DEF2TZV	-1407.07492476; Eh
	26-Nov-2021	/Optimized_Structures Center_of_Cluster_4_(R)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB2PLYP-FC	DEF2TZV	-1407.07254703; Eh
	29-Sep-2021	TS5_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	SDD SDD/DEF2TZV	-2507.51520490; Eh
	29-Sep-2021	K_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2278.71876295; Eh
	29-Sep-2021	J_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2278.71231544; Eh
	29-Sep-2021	G_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2507.51455215; Eh
	29-Sep-2021	DA_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	SDD SDD/DEF2TZV	-2278.67899458; Eh
	29-Sep-2021	TS-2B_R	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	SDD SDD/DEF2TZV	-2278.65359935; Eh
	29-Sep-2021	TS-2B_S	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	SDD SDD/DEF2TZV	-2278.65584418; Eh

Results 101-110 of 135 (Search time: 0.001 seconds).