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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jun-2018	/molecules hydroxypropanal	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-62.08690912; eV
	8-May-2017	Pd-4-09	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-283.50635653; eV
	8-May-2017	gas-2225	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	-	-	-35.52436809; eV
	19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BB7	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.90447036; Eh
	9-Nov-2018	/vacuum/complexes ofenomno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-559.658177294; Eh
	31-Aug-2016	t27	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.70110988; Eh
	15-Oct-2018	a_4-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1400.01924159; Eh
	22-Jun-2018	/Vacancy_formation TS_H2_2OtH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1088.79246176; eV
	22-Jun-2018	/molecules acetaldehyde	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-39.15772773; eV
	22-Jun-2018	/molecules 1_propanol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-63.55931049; eV

Results 11721-11730 of 104079 (Search time: 0.01 seconds).