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

Search

previous
1
...
9930
9931
9932
9933
9934
9935
9936
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2025	of_I-1a_20250715234943	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5205.99273723869919; Eh
	16-Jan-2026	/FG_dataset/group2b/gas 3611	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-55.77481262; eV
	16-Jul-2025	of_I-3b_irc-f_new_20250715235429	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5284.99766885972622; Eh
	16-Jul-2025	of_I-2b_irc-b_20250715235421	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5284.93967671525934; Eh
	16-Jan-2026	/FG_dataset/group2b/cu/111 cu-4a11-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-251.70107729; eV
	16-Jan-2026	/FG_dataset/group2b/cu/111 cu-4811-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-244.12740608; eV
	16-Jan-2026	/FG_dataset/group2b/cu/111 cu-4812-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-244.18915775; eV
	16-Jul-2025	of_I-4b_20250715235435	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5745.73406450314451; Eh
	16-Jul-2025	of_Cu2Cl4_new_20250715235415	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5122.81471880930712; Eh
	16-Jul-2025	of_NH2BH2_20250715235443	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-81.98415999387917; Eh

Results 99321-99330 of 103542 (Search time: 0.106 seconds).