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

Search

previous
1
...
9751
9752
9753
9754
9755
9756
9757
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/PMoW P01Mo00W05O19-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.06851166; Eh
	16-Jul-2025	spx_TS-1e-rev-NH_new2_20250715200045	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.67808955146938; Eh
	16-Jul-2025	spx_TS-1e-rev-CH_20250715195933	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.66472031488684; Eh
	16-Jul-2025	spx_I-2e_20250715195921	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.69530948102874; Eh
	16-Jan-2026	/FG_dataset/amides/ni/111 ni-25X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.13606212; eV
	16-Jan-2026	/FG_dataset/amides/ni/111 ni-37X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-319.97802800; eV
	16-Jan-2026	/FG_dataset/amides/ni/111 ni-25X2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.84849473; eV
	16-Jan-2026	/FG_dataset/amides/cu/111 cu-49X8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-256.86314490; eV
	16-Jan-2026	/FG_dataset/amides/ni/111 ni-13X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-286.73524210; eV
	20-May-2025	E2_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-1580.1587872; Eh

Results 97531-97540 of 103542 (Search time: 0.056 seconds).