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

Search

previous
1
...
9733
9734
9735
9736
9737
9738
9739
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Jul-2025	I-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.10292637; Eh
	2-Dec-2025	/Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Adatom Ga(OH)₃-m-HfO₂-vac-s2	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-509.92207023; eV
	2-Dec-2025	/Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Surface Ga(OH)₃-m-HfO₂-vac-s2	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-508.17211791; eV
	20-May-2025	2_wb97xd_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-2922.5765966; Eh
	20-May-2025	3_b3lyp_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-565.908879557; Eh
	20-May-2025	2_m062x_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-2922.5219276; Eh
	20-May-2025	2_m06_hf_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	GENECP	-2922.787061; Eh
	20-May-2025	2_m06_L_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06L	GENECP	-2922.4941434; Eh
	20-May-2025	3_bmk_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	GENECP	-564.7398914; Eh
	20-May-2025	2_m06_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-2922.2673711; Eh

Results 97351-97360 of 103542 (Search time: 0.059 seconds).