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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Feb-2018	I-C6-I3	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2251.14887991; Eh
	2-Aug-2018	MDsnap_dimer2_2820	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.12476245; eV
	2-Aug-2018	MDsnap_dimer1_1580	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.06130408; eV
	2-Aug-2018	MDsnap_dimer1_1720	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.36132937; eV
	2-Aug-2018	MDsnap_dimer1_1560	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.45332378; eV
	2-Aug-2018	MDsnap_dimer2_2800	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.87045710; eV
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-399.24002029; eV
	11-Apr-2021	/Diels_Alder ts-dma9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-997.731534465; Eh
	4-Jan-2022	/Starting_Materials/opt/Single_Points collidine_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GEN	-366.8595329; Eh
	30-Sep-2021	/Water/TS_water ch3nhcho-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-220.775429731; Eh

Results 13451-13460 of 103542 (Search time: 0.01 seconds).