ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
29
30
31
32
33
34
35
...
1236
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Sep-2025	/side_reactions I2	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-40.4889438849; Eh
	25-Sep-2025	/side_reactions ts_methanol_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP	-671.515102491; Eh
	25-Sep-2025	/HFIP_mechanism ts_rad_OMe_release	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-567.437357890; Eh
	25-Sep-2025	/side_reactions ts_methanol_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-671.424977076; Eh
	25-Sep-2025	/HFIP_mechanism ts_HFIP_regeneration	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-1345.01529455; Eh
	25-Sep-2025	/side_reactions ts_methane_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-596.263157045; Eh
	25-Sep-2025	/side_reactions ts_water_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP	-632.237964059; Eh
	25-Sep-2025	/HFIP_mechanism ts_I1a_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	DEF2SVP	-1008.36221752; 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	/side_reactions sp_water	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-76.4741294; Eh

Results 311-320 of 12354 (Search time: 0.004 seconds).