ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
7
...
8
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-May-2022	/Catalytic_cycle/ZnMg Int6b_ZnMg	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP	-4229.07208189; Eh
	31-May-2022	/Catalytic_cycle/ZnMg Int6a_ZnMg_sp	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVP	-4541.49363711; Eh
	31-May-2022	/Catalytic_cycle/ZnMg TS3a_ZnMg	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Geometry optimization TS	DFT	def2-SVP	-4538.68731898; Eh
	31-May-2022	/Catalytic_cycle/ZnMg TS2_ZnMg	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Geometry optimization TS	DFT	def2-SVP	-4229.05303640; Eh
	31-May-2022	/Catalytic_cycle/ZnMg TS2_ZnMg_sp	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVP	-4231.50569074; Eh
	31-May-2022	/Catalytic_cycle/ZnMg Int1_ZnMg	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP	-4040.28762551; Eh
	31-May-2022	/Catalytic_cycle/ZnMg Int1_ZnMg_sp	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVP	-4042.82538969; Eh
	31-May-2022	/Catalytic_cycle/ZnMg cis-CHC_sp	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVP	-498.67612053; Eh
	31-May-2022	/Catalytic_cycle/ZnMg HOAc	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP	-228.93113421; Eh
	31-May-2022	/Catalytic_cycle/ZnMg Int4_ZnMg	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP	-4229.01417873; Eh

Results 31-40 of 78 (Search time: 0.001 seconds).