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

Search

previous
1
...
6090
6091
6092
6093
6094
6095
6096
...
10416
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling Pt-2O-oxygen-2ce3-pos_28_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-862.25940050; eV
	4-Aug-2022	/Sampling Pt-2O-oxygen-2ce3-pos_29_30-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-862.27225577; eV
	4-Aug-2022	/Sampling Pt-2O-oxygen-2ce3-pos_29_31-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-862.36437170; eV
	4-Aug-2022	/Sampling Pt-2O-oxygen-2ce3-pos_29_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-862.36422468; eV
	26-Aug-2024	geom7_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3418444; Eh
	26-Aug-2024	geom21_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4069097; Eh
	4-Aug-2022	/Sampling Pt-2O-oxygen-1ce3-pos_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-862.36324835; eV
	4-Aug-2022	/Sampling Pt-2O-oxygen-1ce3-pos_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-862.27114105; eV
	25-Jun-2024	/Intermediates/Rh/100 C6H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-416.97747423; eV
	1-Mar-2022	Ru-2O-2Ce3-33_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-859.25590197; eV

Results 60921-60930 of 104157 (Search time: 0.035 seconds).