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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2017	ss-IrPt-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-405.06049691; eV
	23-Jul-2018	/Isobutene/Pt/111/1H C4H8toC4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-346.03543697; eV
	12-Feb-2019	ol-RhRe-2423	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-440.00040833; eV
	30-Jun-2020	i322305	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.65802858; eV
	9-Nov-2018	/vacuum/complexes ometicl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1554.33053131; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_6311dp TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-712.519524070; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/bp86 Benzanaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31+G(D,P)	-345.612329564; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/bp86 NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31+G(D,P)	-213.832127461; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/bp86 TS2N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31+G(D,P)	-773.268573137; Eh
	11-Apr-2021	/N_sulfonylguanidine n1-ts2-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-2347.19805434; Eh

Results 19611-19620 of 104510 (Search time: 0.012 seconds).