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

Search

previous
1
...
174
175
176
177
178
179
180
...
10014
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/211/K_3_H2O/COOH freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-226.64495163; eV
	19-Nov-2024	/Ag/211/K_3_H2O/OCO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-222.60366589; eV
	29-Aug-2024	/DT-BM DT-BM-INT	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1672.34538350; Eh
	29-Aug-2024	/DT-BM DT-BM-TS2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	CC-PVTZ	-1672.32716685; Eh
	29-Aug-2024	/DT-BM NF-BM-R1	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-432.226528694; Eh
	29-Aug-2024	/DT-BM NF-BM-R3_P3	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-460.845013373; Eh
	29-Aug-2024	/DT-BM NF-BM-P1	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-76.4636072122; Eh
	10-Jul-2022	/solvation sol-on-OD-Cu-254-HCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1861.98673878; eV
	11-Jul-2022	/redCO2 OD-Cu-254-CO2CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1920.80285832; eV
	11-Jul-2022	/redCO2 OD-Cu-261-COCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1912.89563504; eV

Results 1761-1770 of 100136 (Search time: 0.004 seconds).