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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/mechanism_and_profile/I0 I0-AR-1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.8704643; Eh
	26-Dec-2022	/mechanism_and_profile/I0 I0-AR-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.8726177; Eh
	25-Dec-2023	41-MECP_Az-1Ph-2C-singlet-fw	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.92482145; Eh
	25-Dec-2023	11-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_S	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.93237020; Eh
	25-Dec-2023	17-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS-fw_ScanSO_1e8-	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.94965093; Eh
	25-Dec-2023	16-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS-fw	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.95694430; Eh
	25-Dec-2023	15-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.93004991; Eh
	25-Dec-2023	14-MECP_Sulf_1Ph_singlet-fw	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.93896273; Eh
	25-Dec-2023	13-MECP_Sulf_1Ph_triplet-freq	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.93127596; Eh
	25-Dec-2023	12-MECP_Sulf_1Ph_singlet-freq	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.93128537; Eh

Results 1481-1490 of 12354 (Search time: 0.004 seconds).