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

Search

previous
1
...
9924
9925
9926
9927
9928
9929
9930
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group2/pt/111 pt-3401-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-325.20676668; eV
	20-May-2025	TSre_m062x_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-3750.8606735; Eh
	20-May-2025	TSre_bp86_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	GENECP	-3751.787615; Eh
	20-May-2025	TSre_m06_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-3750.6330339; Eh
	31-Jan-2026	/References FF	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Geometry optimization	DFT	-	-71.93497377; eV
	17-Jul-2025	h_10_ni3p2	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-815.89724853; eV
	17-Jul-2025	h_11_ni3p2	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-819.29789821; eV
	17-Jul-2025	h_9_ni3p2	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-812.49261893; eV
	16-Jul-2025	of_1-Cu4Cl8_20250715194030	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-10867.38948060982148; Eh
	16-Jul-2025	of_1-Cu3Cl6-i_20250715193914	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-8305.92806791165640; Eh

Results 99261-99270 of 103542 (Search time: 0.06 seconds).