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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jan-2026	/FG_dataset/group2/pt/111 pt-4803-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-349.33188537; eV
27-Oct-2017	/DFT/Pathway_2 TS2_1_spin_restricted	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-46.64045235; Eh
27-Oct-2017	/DFT Amide_Product	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.21284734; Eh
27-Oct-2017	/DFT/Pathway_1 1_2_triplet	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
19-Mar-2026	/VW V01W00O04-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.84006454; Eh
17-Oct-2017	/reactions/ni is_b45	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-592.51994621; eV
17-Oct-2017	/reactions/ni is_a21	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-536.44407979; eV
17-Oct-2017	/reactions/ni C	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-697.54405760; eV
8-May-2017	Ru-3-38	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-356.64351680; eV
27-Oct-2017	/DFT/Pathway_1 1_4	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-45.95756126; Eh

Results 2371-2380 of 104079 (Search time: 0.004 seconds).