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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Aug-2024	/DT-BM NF-BM-P1	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-76.4636072122; Eh
	29-Aug-2024	/NF-BM NF-BM-P1	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-76.4634843278; Eh
	10-Jul-2022	/solvation sol-on-OD-Cu-261-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1853.08006670; eV
	10-Jul-2022	/redCO2 OD-Cu-263-OCCHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1908.71006578; eV
	10-Jul-2022	/frequencies frq-OD-Cu-261-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1908.57108332; eV
	10-Jul-2022	/frequencies frq-OD-Cu-261-COCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1912.89574536; eV
	10-Jul-2022	/frequencies frq-OD-Cu-263-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1908.62678855; eV
	10-Jul-2022	/redCO2 OD-Cu-261-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1892.96139320; eV
	16-Jan-2026	/FG_dataset/group3N/au/111 au-49N5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-228.74369447; eV
	16-Jan-2026	/FG_dataset/group3N/au/111 au-49N6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-228.82238404; eV

Results 80171-80180 of 104126 (Search time: 0.048 seconds).