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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2022	/redCO2 OD-Cu-287-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1908.40967045; eV
	10-Jul-2022	/redCO2 OD-Cu-287-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1904.66711906; eV
	10-Jul-2022	/redCO2 Cu(310)-H-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-100.98844544; eV
	26-Aug-2024	partialdiimine_w4_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-2646.8977668; Eh
	26-Aug-2024	partialdiimine_w4_HLT_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-2646.5496569; Eh
	26-Aug-2024	partialdiimine_w4_opt_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2646.15544101; Eh
	26-Aug-2024	partialdiimine_w_opt_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2416.82658681; Eh
	26-Aug-2024	partialdiimine_w_HLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	CC-PVTZ	-2417.6411455; Eh
	26-Aug-2024	partial_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	CC-PVTZ	-2075.5113979; Eh
	30-Aug-2024	/sac-phos/rol2din2 cybp	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-965.05680952; eV

Results 79031-79040 of 104126 (Search time: 0.053 seconds).