ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
6317
6318
6319
6320
6321
6322
6323
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Mar-2021	/Molybdenum/Mo8O35_14H Mo8O35_14H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-4a02-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-127.88257494; eV
	29-Nov-2021	/Profiles/Au-In2O3 Au-In₂O₃-i02	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1105.55881939; eV
	16-Jan-2026	/FG_dataset/amidines/gas 26Z4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-56.48695894; eV
	29-Jul-2021	Nb8O25_5H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-11.82975539; Eh
	1-Oct-2021	Cu_OCO_pCF3styr	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3637.43359345; Eh
	1-Oct-2021	Cu_I_IPr	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP DEF2SVP GEN	-3099.03313622; Eh
	1-Oct-2021	Cu_OCOhfib_am	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3743.47989442; Eh
	1-Oct-2021	Cu_OCOhfib_m	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3743.47109057; Eh
	1-Oct-2021	Cu_OCOatfms	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3843.82695350; Eh

Results 63191-63200 of 104471 (Search time: 0.038 seconds).