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

Search

previous
1
...
8729
8730
8731
8732
8733
8734
8735
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine co-sro	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-401.95172503; eV
	8-Apr-2025	/strained100 100_nostrain	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	9-Oct-2023	/VO2_dist_222 VO2_dist_config0	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	N/A	DFT	-	-
	1-Mar-2022	A4_mOS_2	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-873.18726994; eV
	1-Mar-2022	A4_mOS_1	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-872.70895857; eV
	1-Mar-2022	29-34	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-873.19319211; eV
	1-Mar-2022	28-29	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-872.76673221; eV
	1-Mar-2022	Excited_state	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Single point	DFT	-	-856.57396172; eV
	19-Nov-2025	TS1b-2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD LANL2DZ GENECP*	-3899.60838704; Eh
	19-Nov-2025	TS1a-2a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD LANL2DZ GENECP*	-3899.61038156; Eh

Results 87311-87320 of 103542 (Search time: 0.121 seconds).