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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2025	/bases/cc_pvtz_d3bj/Cl opt_Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	cc-pVTZ	-460.29750822; Eh
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/111_a 111_a	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-732.64134101; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/101_a 101_a	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-729.95317161; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/100_a 100_a	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-722.28599873; eV
	4-Sep-2024	/0L I7_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-756.561500122; Eh
	4-Sep-2024	/0L I4_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-529.868585958; Eh
	4-Sep-2024	/0L TS3_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD DEF2TZVP GEN	-644.387535554; Eh
	4-Sep-2024	/0L I1_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-564.590217977; Eh
	6-Sep-2024	/M06L/PMo P01Mo12O40-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_5000	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.15645634; eV

Results 3501-3510 of 101944 (Search time: 0.005 seconds).