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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2018	/THF_solvent 4b-cat-VII_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-1076.47003132; Eh
	21-Jun-2018	/THF_solvent 4b-cat-I_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-2370.97792954; Eh
	22-Jun-2018	/13Proanediol_2Propenol 13propanediolH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.78682405; eV
	22-Jun-2018	/13Proanediol_2Propenol 13propanediol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.45050367; eV
	22-Jun-2018	/HP_13Propanediol 13propanediolH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.78682405; eV
	22-Jun-2018	/HP_13Propanediol 13propanediol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.45050367; eV
	22-Jun-2018	/HP_13Propanediol HP	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1147.66429154; eV
	14-Jul-2015	radicalP4_1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.940628492; Eh
	14-Jul-2015	radicalP7_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-236.226606168; Eh
	12-Feb-2019	sa-AuPd-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-162.63719257; eV

Results 11371-11380 of 104079 (Search time: 0.009 seconds).