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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2019	/Gas_Opt/B3LYP/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311G**	-1502.64499749; Eh
	9-Nov-2018	/vacuum/complexes omerush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1805.40421599; Eh
	28-Nov-2017	ss-CdPt-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-133.11410477; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 Adsorbed_TDA_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1656.56817526; eV
	30-Jan-2019	/Gas_Opt/B3LYP/TS2 TS2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-311G**	-1691.30756169; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-311G**	-1691.30073336; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311G**	-1691.3609218; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS3/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311G**	-1691.3628052; Eh
	24-Feb-2020	/PaperStructures/Solvation/dlpno/vacuum NButylamine	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-212.39929944; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS_isom TS_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311G**	-1691.30004445; Eh

Results 19841-19850 of 104510 (Search time: 0.011 seconds).