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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3cf3-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-390.925604267; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-26Z4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-207.94332755; eV
	26-Aug-2024	geom80_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.070061; Eh
	3-Nov-2017	Pd-ECN_z	Fako, Edvin	vasp; 5.4.4; 40Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	-	-	-2052.86447272; eV
	17-Oct-2017	/reactions/niru is_b16	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-598.70003349; eV
	17-Oct-2017	/reactions/niru ts_a14	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-695.99462102; eV
	17-Oct-2017	/reactions/niru ts_a15	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-597.85743111; eV
	3-Nov-2017	Pd-ECN_y	Fako, Edvin	vasp; 5.4.4; 41Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	-	-	-2051.93355575; eV
	17-Oct-2017	/reactions/niru ts_a03	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-700.40539120; eV
	17-Oct-2017	/reactions/niru ts_a01	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-700.56809790; eV

Results 19181-19190 of 104510 (Search time: 0.012 seconds).