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

Search

previous
1
...
8394
8395
8396
8397
8398
8399
8400
...
10413
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/group3N/ni/111 ni-4bN2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.83147317; eV
	16-Jan-2026	/FG_dataset/group3N/ni/111 ni-4bN1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.78273685; eV
	14-Nov-2025	Cs_Tc(IV)_MD	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-914.473538; eV
	16-Jan-2026	/FG_dataset/group3N/ni/111 ni-49Na-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-329.44980484; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-66S1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-505.70786274; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-66S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-505.74000878; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-6611-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-507.99119622; eV
	27-Aug-2025	/opt/Se_OH_cys Se_OH_cys	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	6-311+g(d)	-3278.08783316; Eh
	27-Aug-2025	/opt/cys_sh+ cys-sh+	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	6-311+g(d)	-3202.13285469; Eh
	14-Nov-2025	Na2O76Si2Tc2W20_triplet	Hosseini, Farzaneh	AMS; 2023.101; r111868	Geometry optimization	PBE	-	-888.857027; eV

Results 83961-83970 of 104124 (Search time: 0.05 seconds).