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

Search

previous
1
...
103
104
105
106
107
108
109
...
10014
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Aug-2024	/NF-SOL NF-SOL-R1	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-432.233833872; Eh
	29-Aug-2024	/DT-BM NF-BM-R2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-779.247746017; Eh
	29-Aug-2024	/NF-SOL NF-SOL-R2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-548.076160296; Eh
	29-Aug-2024	/NF-SOL NF-SOL-R3_P3	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-229.195108211; Eh
	29-Aug-2024	/NF-SOL NF-SOL-P1	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-76.4670027177; Eh
	10-Jul-2022	/solvation sol-on-OD-Cu-255-OCCHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1868.91725562; eV
	10-Jul-2022	/redCO2 OD-Cu-288-OCCHOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1912.89608612; eV
	10-Jul-2022	/frequencies frq-OD-Cu-263-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1889.16292988; eV
	10-Jul-2022	/frequencies frq-OD-Cu-297-HCOOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1905.29856658; eV
	10-Jul-2022	/frequencies frq-OD-Cu-297-CO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1904.13494059; eV

Results 1051-1060 of 100136 (Search time: 0.004 seconds).