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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Apr-2021	/Diels_Alder ts-h9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-919.084304207; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MeTDA2_to_MeMC4 Adsorbed_MTDA2_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1673.04267835; eV
	8-Jun-2020	/MC2_to_BC MC2_diss+DMC_diss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1374.62939543; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC2_to_BC TSmethox_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1734.68200720; eV
	11-Apr-2021	/Diels_Alder add-dma9-bq-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-999.926051962; Eh
	8-May-2017	Ru-0211	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-331.86812704; eV
	8-May-2017	Ru-1112	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-337.24558977; eV
	8-May-2017	Ru-1201	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-333.86432706; eV
	8-May-2017	Ru-2316	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-353.79846535; eV
	8-May-2017	Ru-2312	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-356.73702456; eV

Results 20851-20860 of 104510 (Search time: 0.012 seconds).