ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
92
93
94
95
96
97
98
...
258
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Dec-2023	2_propenyl	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.87663606; eV
	17-Dec-2023	propyne	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.63025767; eV
	14-Oct-2021	/STEP-A/iPrOH E-1-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-759.450973430; 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@C60/U2@C60_O1/U2@C60-3triplet U2@C60-3triplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-24.61759634; Eh
	18-Nov-2022	/U2@C60/U2@C60_O2/U2@C60-3triplet U2@C60-3triplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-24.63924869; Eh
	3-Nov-2023	12-E	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4453.70367686; Eh
	17-Dec-2023	ts19_scan_218	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-307.95899110; eV
	17-Dec-2023	Pt111_surface	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-252.25820322; eV
	17-Dec-2023	Propene	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-49.38997760; eV

Results 941-950 of 2579 (Search time: 0.0 seconds).