ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
6
7
8
9
10
11
12
...
37
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Apr-2019	G32_G89_OH81	Mates Torres, Eric	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	6-31g(d,p); 6-31+g(d,p)	-1948.46266350; Eh
	24-Apr-2019	G32_G89_OH92	Mates Torres, Eric	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	6-31g(d,p); 6-31+g(d,p)	-1948.44802623; Eh
	24-Apr-2019	G32_G89_OOH61	Mates Torres, Eric	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	6-31g(d,p); 6-31+g(d,p)	-2023.61329463; Eh
	24-Apr-2019	G32_G89_OOH-104	Mates Torres, Eric	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	6-31g(d,p); 6-31+g(d,p)	-2023.70234949; Eh
	24-Apr-2019	G32_G89_OOH-12	Mates Torres, Eric	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	6-31g(d,p); 6-31+g(d,p)	-2023.73147070; Eh
	24-Apr-2019	G32_G89_OOH-44	Mates Torres, Eric	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	6-31g(d,p); 6-31+g(d,p)	-2023.73221294; Eh
	24-Apr-2019	G32_G89_OOH-52	Mates Torres, Eric	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	6-31g(d,p); 6-31+g(d,p)	-2023.73210566; Eh
	10-Sep-2019	Bare_surface	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex	Geometry optimization	DFT	-	-213.08178245; eV
	10-Sep-2019	4_ads-m_t_t_m-2	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex	Geometry optimization	DFT	-	-510.93311192; eV
	10-Sep-2019	4_ads-m_t_t_m-1	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex	Geometry optimization	DFT	-	-511.13796981; eV

Results 81-90 of 370 (Search time: 0.001 seconds).