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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-IV_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-2603.37997052; Eh
	22-Jun-2018	/1Propanol_Propylene 1propanolH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1141.23267328; eV
	9-Nov-2018	/vacuum/complexes ofenopdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1044.67972901; Eh
	8-May-2017	Ru-1-04	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-370.00171176; eV
	22-Jun-2018	/Acrolein_1Propenol 1propenol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1132.82329330; eV
	22-Jun-2018	/Acrolein_1Propenol 1propenolH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1132.98322866; eV
	22-Jun-2018	/Acrolein_1Propenol Acrolein	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1132.32725131; eV
	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

Results 21701-21710 of 104508 (Search time: 0.013 seconds).