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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Aug-2024	C60CPH-65-Gd3+-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-3244.21971087; Eh
	14-Aug-2024	C60CPH-66-Gd3+-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-3244.23704065; Eh
	14-Aug-2024	C60CPH-65-Gd3+-TS	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization TS	UM062X	6-31G(D,P) SDD GENECP	-3244.20036542; Eh
	26-Aug-2024	geom92_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3449032; Eh
	8-Nov-2024	69-Rh2-Ac4-CHCF3	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) LANL2DZ GEN	-1509.44769548; Eh
	12-Aug-2024	/Ni_F_Ni_1/111_001/1_layer/adsorption/slab OH_removal	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-337.39638029; eV
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH3 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-456.26730405; eV
	14-Aug-2024	C60CPH-66-Gd-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-3245.19531879; Eh
	14-Aug-2024	C60CPH-65-Gd-TS	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization TS	UM062X	6-31G(D,P) SDD GENECP	-3245.17071632; Eh
	14-Aug-2024	C60CPH-66-Gd-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Single point Minimum	UM062X	6-31G(D,P) SDD GENECP	-3245.23258222; Eh

Results 80701-80710 of 104124 (Search time: 0.048 seconds).