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

Search

previous
1
...
8032
8033
8034
8035
8036
8037
8038
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom14_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0849958; Eh
	16-Jan-2026	/FG_dataset/group3S/ru/0001 ru-48S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-495.43146937; eV
	16-Jan-2026	/FG_dataset/group3S/ru/0001 ru-48S2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-495.41528581; eV
	16-Jan-2026	/FG_dataset/amidines/cu/111 cu-4aZe-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-262.11239155; eV
	10-Jul-2023	h-cl-PtCl2-edge-co-hom	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2369.97469794; eV
	10-Jul-2023	h-cl-PtCl2-keto4-hom	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1965.69796664; eV
	10-Jul-2023	h-cl-PtCl2-epo2-het	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2032.45455825; eV
	26-Aug-2024	ethynyl2_w6_HLT_B3LYP_631_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1258.2303716; Eh
	26-Aug-2024	geom4_nox_w9_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1011.7802725; Eh
	26-Aug-2024	geom14_nox2_w6_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1105.60867465; Eh

Results 80341-80350 of 104124 (Search time: 0.047 seconds).