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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Sep-2025	/side_reactions ²R5a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-39.8087122915; Eh
	25-Sep-2025	/side_reactions I8	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-116.047273498; Eh
	25-Sep-2025	/side_reactions I4	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-75.7750520653; 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	/side_reactions sp_ts_water_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-632.9467318; 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_water	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-76.4741294; Eh
	25-Sep-2025	/HFIP_mechanism sp_triplet_EDA_complex	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-1125.208737; Eh
	25-Sep-2025	/HFIP_mechanism sp_ts_methanol_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-905.2815962; Eh

Results 11791-11800 of 12948 (Search time: 0.009 seconds).