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

Search

previous
1
...
9107
9108
9109
9110
9111
9112
9113
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2025	tea_rad_TZ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-291.8743496; Eh
	6-May-2025	tea_cat_TZ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-291.7690338; Eh
	6-May-2025	add-postTS-3e_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1845.06002434; Eh
	6-May-2025	add-preTS-2e_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ CC-PVDZ GEN	-1844.99284974; Eh
	16-Jan-2026	/FG_dataset/carbamate_esters/os/0001 os-49_7-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.41264846; eV
	16-Jan-2026	/FG_dataset/carbamate_esters/os/0001 os-49_6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.23427681; eV
	16-Jan-2026	/FG_dataset/amides/zn/0001 zn-25X2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-106.42767476; eV
	17-Jul-2025	h_21_mn_ni4p3	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-789.62525979; eV
	17-Jul-2025	h_22_mn_ni4p3	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-793.03901237; eV
	6-May-2025	tea_cat-rad	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	CC-PVDZ GEN	-292.229344339; Eh

Results 91091-91100 of 103529 (Search time: 0.049 seconds).