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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Dec-2023	25-MECP_Az_4Ph_singlet-fw-C-F	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.94143699; Eh
	25-Dec-2023	31-MECP_Sulf_4Ph_singlet-fw	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.90689226; Eh
	25-Dec-2023	30-MECP_Sulf_4Ph_triplet-freq	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.90071359; Eh
	25-Dec-2023	29-MECP_Sulf_4Ph_singlet-freq	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.90076327; Eh
	6-Dec-2023	/opt TS2	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.51293984; Eh
	6-Dec-2023	/opt TS4	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.51324728; Eh
	6-Dec-2023	/opt TS3	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.52444369; Eh
	6-Dec-2023	/opt TS1	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.51746196; Eh
	17-Feb-2023	/M_P_din6_as_c2_12/Os_P_din6_as_c2_12 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.64365370; eV
	17-Feb-2023	/M_P_din6_as_c1_3/Au_P_din6_as_c1_3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-604.36486262; eV

Results 44501-44510 of 103542 (Search time: 0.027 seconds).