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Showing results 16294 to 16313 of 19349 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Apr-2019	/U_Nb/0_U 0_U	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/1_U 1_U	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/2_U/1iso 1iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/2_U/2iso 2iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/2_U/3iso 3iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/3_U/1iso 1iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/3_U/2iso 2iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/3_U/3iso 3iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/3_U/4iso 4iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/4_U/1iso 1iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/4_U/2iso 2iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/4_U/3iso 3iso	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/5_U 5_U	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/6_U 6_U	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/isodesmic_pair/NbOOH NbOOH	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
30-Apr-2019	/U_Nb/isodesmic_pair/UO2 UO2	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
6-May-2019	UO2	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
28-Feb-2017	/UO2(2+) Quintet_eta2-UO2(2+)_CAS(4,8)PT2	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
28-Feb-2017	/UO2(2+) Triplet_CAS(4,8)PT2_single_point	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
28-Feb-2017	/UO2(2+) Triplet_eta2-UO2(2+)_CAS(4,8)PT2	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-

Showing results 16294 to 16313 of 19349 < previous next >