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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group2/ni/111 ni-3813-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.23906989; eV
	3-Oct-2019	water_sp2_ts_pdph3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3274.18521362; Eh
	9-Nov-2018	/vacuum/complexes fenilomehgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-522.740635369; Eh
	9-Nov-2018	/vacuum/complexes fenilno2cucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-726.492957216; Eh
	9-Nov-2018	/vacuum/complexes nhcsnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-349.150927248; Eh
	12-Feb-2019	sa-AgRu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-136.59395938; eV
	12-Feb-2019	sa-AgRh-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-135.20114626; eV
	12-Feb-2019	sa-AgZn-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-130.19200760; eV
	9-Nov-2018	/vacuum/complexes fenilno2gacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1819.12402734; Eh
	9-Nov-2018	/vacuum/complexes fenilomefecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1850.95686133; Eh

Results 25191-25200 of 104445 (Search time: 0.016 seconds).