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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jan-2024	B12I11_C8H7SO3_H_isomer3	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-4508.74256830; Eh
	31-Jan-2024	C8H7SO3H	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-933.789586636; Eh
	31-Jan-2024	B12I11	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-3574.91871578; Eh
	30-Jan-2024	/Ligand_Substituent_Effects_Polyoxometalates/Other V6_4c	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-8202.27516160; Eh
	30-Jan-2024	/Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-7825.00117245; 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-trans-boat-in	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-1553.80212171; Eh
	9-Jan-2024	/model_system TS5_H-cis-chair-in	Guo, Wentao	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	GENECP	-1553.81016789; 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

Results 19151-19160 of 19334 (Search time: 0.015 seconds).