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

Search

previous
1
...
7595
7596
7597
7598
7599
7600
7601
...
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/amidines/rh/111 rh-4aZn-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-424.68528842; eV
	16-Jan-2026	/FG_dataset/amidines/rh/111 rh-4aZo-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-424.77964545; eV
	16-Jan-2026	/FG_dataset/group3S/cd/0001 cd-38S2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-97.24632748; eV
	16-Jan-2026	/FG_dataset/group3S/cd/0001 cd-38S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-97.29469483; eV
	16-Jan-2026	/FG_dataset/group3S/cd/0001 cd-36S2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.55629942; eV
	26-Aug-2024	geom29_ee_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6616.2335833; Eh
	26-Aug-2024	geom107_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6420497; Eh
	26-Aug-2024	geom59_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8436871; Eh
	26-Aug-2024	geom16_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.2091908; Eh
	6-Sep-2024	/PBE/Nb Nb02O07-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.29641571; Eh

Results 75971-75980 of 104126 (Search time: 0.044 seconds).