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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2024	14-TSSec-EthOxyB	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3333.74059430; Eh
	8-Nov-2024	15-CH4	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-40.5231404092; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_023 disp_023	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.59974493; eV
	6-Sep-2024	/M06L/W W03O10-1H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	12-Nov-2024	/SN2_Vs_CHAA INT1_CHAA	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.68351153; Eh
	12-Nov-2024	/SN2_Vs_CHAA INT2_SN2	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.68128673; Eh
	12-Nov-2024	/SN2_Vs_CHAA INT1_SN2	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.69345831; Eh
	12-Nov-2024	/SN2_Vs_CHAA INT2_CHAA	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.69179826; Eh
	12-Nov-2024	/SN2_Vs_CHAA TS_SN2	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.66594898; Eh
	12-Nov-2024	/SN2_Vs_CHAA TS_CHAA	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.66897654; Eh

Results 77831-77840 of 104126 (Search time: 0.048 seconds).