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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-May-2025	/Ag/111/no_cation/CO2/VASP_NELECT 0_5	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-210.70787304; eV
	14-May-2025	/Ag/111/no_cation/CO2/VASP_NELECT 0	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-211.10266803; eV
	14-May-2025	/Ag/111/no_cation/CO2/VASP_NELECT 1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-210.16079257; eV
	2-Jul-2025	/scan/chem_pot_scan/chem_pot/I2 I2	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-40.54244772; eV
	16-Jan-2026	/FG_dataset/group2/cd/0001 cd-3813-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-100.03358954; eV
	20-May-2025	opt_triplet_PhSO2I	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1077.62064653; Eh
	20-May-2025	sp_triplet_PhSO2I	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-1078.2447233; Eh
	20-May-2025	opt_PhSO2_radical	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-779.841030950; Eh
	20-May-2025	sp_PhSO2_radical	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-780.4584058; Eh
	20-May-2025	opt_iodo_radical	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-297.771072728; Eh

Results 91961-91970 of 106048 (Search time: 0.063 seconds).