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

Search

previous
1
...
9860
9861
9862
9863
9864
9865
9866
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Sep-2024	TcO4-1H_opt	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization	OPBE	-	-40.367871; eV
	17-Sep-2024	TcO4	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization	OPBE	-	-41.421943; eV
	16-Jan-2026	/FG_dataset/group2b/ru/0001 ru-4812-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-496.10435577; eV
	18-Jun-2025	methanediol	Naeem, Muhammad Saad	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-190.921758111; Eh
	18-Jun-2025	h2p	Naeem, Muhammad Saad	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D)	-380.604934158; Eh
	20-Jun-2025	/Mn_proj/Molecules/H2O/scan scan	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-15.09474145; eV
	20-Jun-2025	/Mn_proj/Molecules/H2O H2O	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-14.23324004; eV
	18-Jun-2025	ch3oh_gas	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-30.20812735; eV
	18-Jun-2025	ch3oh	Naeem, Muhammad Saad	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-115.714405144; Eh
	18-Jun-2025	hp-	Naeem, Muhammad Saad	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-380.028609080; Eh

Results 98621-98630 of 103542 (Search time: 0.057 seconds).