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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Sep-2025	/HFIP_mechanism ²R3a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-788.545900029; Eh
	25-Sep-2025	/HFIP_mechanism 3a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-555.463761349; Eh
	25-Sep-2025	/HFIP_mechanism TDDFT_EDA_complex	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-1123.8759893; 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	/HFIP_mechanism TDDFT_2h	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-567.3126492; Eh
	25-Sep-2025	/HFIP_mechanism TDDFT_1a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-556.5531622; Eh
	25-Sep-2025	/side_reactions sp_ts_formation_propanediol	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-865.080042; Eh
	25-Sep-2025	/side_reactions sp_ts_rad_HFIP_change	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-789.445353; Eh
	3-Feb-2025	op-ni1-q	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-3600.5548995; Eh
	3-Feb-2025	lni2oac	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-2783.0972138; Eh

Results 331-340 of 12354 (Search time: 0.003 seconds).