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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Sep-2019	/Profile_2 TS_G	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-31.92718813; Eh
18-Sep-2019	U_di-imide_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization	DFT	TZP; DZP; SZ	-33.95245448; Eh
18-Sep-2019	Uoxo_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.15074571; Eh
18-Sep-2019	UO2_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-28.35056548; Eh
18-Sep-2019	CO2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP	-0.82216804; Eh
12-Oct-2022	pt6o6_supported_HSE06	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-1219.28072561; eV
12-Oct-2022	pt6o11_supported_HSE06	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-1263.78051385; eV
12-Oct-2022	pt6o7_unsupported_PW91	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-68.69325179; eV
12-Oct-2022	pt6o3_unsupported_PW91	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-42.95927601; eV
12-Oct-2022	pt6o10_unsupported_PW91	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-84.06070455; eV

Results 11-20 of 252 (Search time: 0.001 seconds).