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

Search

previous
1
...
8131
8132
8133
8134
8135
8136
8137
...
10413
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-P2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-903.852683385; Eh
	29-Aug-2024	/NF-SOL NF-SOL-RA	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1209.52964459; Eh
	29-Aug-2024	/NF-SOL NF-SOL-PA	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1209.54287775; Eh
	29-Aug-2024	/NF-SOL NF-SOL-TS2	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-1209.51169835; Eh
	29-Aug-2024	/NF-SOL NF-SOL-TS1	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-1209.51823635; 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
	10-Jul-2022	/redCO2 OD-Cu-297-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1885.62093108; eV
	10-Jul-2022	/frequencies frq-OD-Cu-263-HCOOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1905.22802489; eV

Results 81331-81340 of 104124 (Search time: 0.048 seconds).