ioChem-BD Browse - Universitat Rovira i Virgili: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Jul-2021	Product_2a_	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-32.58431538; Eh
18-Jul-2021	Lu3N@C80	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-27.07909494; Eh
18-Jul-2021	Addend-2a_	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-5.42179539; Eh
23-Jan-2023	/Sc2@C3v(8)-C82 Sc2@C3v(8)-C82	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.86552547; Eh
18-Nov-2022	/U2@C78/U2@C78_O1 U2@C78_O1	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-31.92530994; Eh
18-Nov-2022	/U2@C78/U2@C78_O2 U2@C78_O2	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-31.90477133; Eh
18-Nov-2022	/U2@C104 U2@C104	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-42.37214825; Eh
18-Nov-2022	/U2@C50/U2@C50(263) U2@C50(263)	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE	TZP	-16.71198125; Eh
18-Nov-2022	/U2@C80/U2@C80_O1/U2@C80-5quintuplet U2@C80-5quintuplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.71715985; Eh
18-Nov-2022	/U2@C80/U2@C80_O2/U2@C80-5quintuplet U2@C80-5quintuplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.70997676; Eh

Results 151-160 of 184 (Search time: 0.001 seconds).