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 TS4_Ph-trans-chair-in	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1942.21260311; Eh
	9-Jan-2024	/Rh2(OAc)4_system TS2_Ph-trans	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1818.27250062; Eh
	9-Jan-2024	/Rh2(OAc)4_system TS2_Ph-cis	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1818.27407956; Eh
	9-Jan-2024	/Rh2(OAc)4_system TS3_Ph	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1708.74985766; Eh
	9-Jan-2024	/model_system TS4_H-trans-chair-out	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1553.80538818; Eh
	9-Jan-2024	/model_system TS4_H-cis-chair-out	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1553.80811628; Eh
	9-Jan-2024	/model_system TS4_H-trans-boat-out	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1553.80137882; Eh
	9-Jan-2024	/model_system TS5_H-cis-chair-out	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1553.81021148; Eh
	9-Jan-2024	/model_system TS4_H-cis-boat-out	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1553.80517408; Eh
	9-Jan-2024	/model_system TS4_H-trans-chair-in	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1553.80664483; Eh

Results 31-40 of 57 (Search time: 0.001 seconds).