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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jul-2018	/G09/G09_P303/Water Water	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-76.4308447956; Eh
	22-Jul-2018	/G09/G09_P303/HNO3 HNO3	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-280.901855340; Eh
	22-Jul-2018	/G09/G09_P303/Py Py	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-248.306049404; Eh
	22-Jul-2018	/G09/G09_P303/H2 H2	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1.17475627714; Eh
	22-Jul-2018	/ADF/ADF_P303/UO2_NO3_2H2O UO2_NO3_2H2O	Petrus, Enric	ADF; 2016	Single point TS	DFT	TZP	-
	1-Dec-2017	/Racemization/TS_H/Scan/DZP/Zoom_TZDP Zoom_TZDP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.92009403; Eh
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-376.07408903; eV
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Ddoubleprime_anti_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.150716; Eh
	27-Jun-2023	SP_E-D3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1364.934142; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-sch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-815.857934686; Eh

Results 2221-2230 of 104079 (Search time: 0.005 seconds).