ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Jan-2024	/Rh2(OAc)4_system 2_Ph-cis	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1708.78022182; Eh
	9-Jan-2024	/Rh2(OAc)4_system 1_Ph-trans	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-685.110821505; Eh
	9-Jan-2024	/Rh2(OAc)4_system 1_Ph-cis	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-685.112669755; Eh
	9-Jan-2024	/model_system ketene_acetal_H-trans	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1553.83693742; Eh
	9-Jan-2024	/model_system CH_star_H	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1553.87929269; Eh
	9-Jan-2024	/model_system eli_star_H	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1321.65713111; Eh
	9-Jan-2024	/model_system 3_H-trans	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1553.81223010; Eh
	9-Jan-2024	/model_system eli_H	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1321.62295014; Eh
	9-Jan-2024	/Rh2(OAc)4_system Rh2(OAc)4_sol	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1133.16830579; Eh
	9-Jan-2024	/Rh2(s-dosp)4_system dosp_Rhcarbene_aabb_trans	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	GENECP	-5515.68755530; Eh

Results 21-30 of 52 (Search time: 0.001 seconds).