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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Sep-2025	Li(THF)3Bpin	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-1191.67771169; Eh
	10-Sep-2025	ketone	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-309.916363096; Eh
	25-Sep-2025	/HFIP_mechanism ts_methanol_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-904.191725982; Eh
	25-Sep-2025	/side_reactions ts_ketone_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP	-864.321753430; Eh
	25-Sep-2025	/side_reactions ts_formation_propanediol	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	DEF2SVP	-864.041521860; Eh
	25-Sep-2025	/side_reactions sp_ts_methanol_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-672.2649284; Eh
	17-Jul-2025	ts5_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06	GENECP	-6983.1367164; Eh
	17-Jul-2025	25a__m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P)	-960.5404366; Eh
	17-Jul-2025	21d__m06	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	GENECP	-852.0450126; Eh
	17-Jul-2025	21c__m06	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	GENECP	-852.0419824; Eh

Results 11591-11600 of 12842 (Search time: 0.008 seconds).