ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
15
16
17
18
19
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Nov-2022	/U2@C60/U2@C60_O2/U2@C60-5quintuplet U2@C60-5quintuplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-24.62464839; Eh
	18-Nov-2022	/U2@C80/U2@C80_O2/U2@C80-1singlet U2@C80-1singlet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.73312153; Eh
	18-Nov-2022	/U2@C80/U2@C80_O1/U2@C80-BS U2@C80-BS	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.72142953; Eh
	18-Nov-2022	/U2@C46(103) U2@C46(103)	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE	TZP	-15.36882621; Eh
	18-Nov-2022	/U2@C44(75) U2@C44(75)	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE	TZP	-14.70420212; Eh
	18-Nov-2022	/U2@C60/U2@C60_O1/U2@C60-5quintuplet U2@C60-5quintuplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-24.63293598; Eh
	18-Nov-2022	/U2@C80/U2@C80_O1/U2@C80-7septuplet U2@C80-7septuplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.73312153; Eh
	18-Nov-2022	/U2@C80/U2@C80_O2/U2@C80-7septuplet U2@C80-7septuplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.70151747; Eh
	22-Feb-2023	H4PV14	Masip, Albert	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZ2P	-26.08353246; Eh
	22-Feb-2023	H2PV14	Masip, Albert	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZ2P	-24.67639148; Eh

Results 171-180 of 186 (Search time: 0.0 seconds).