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

Search

previous
1
...
9208
9209
9210
9211
9212
9213
9214
...
10319
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-HfO2/low-coverage In(OH)₃-m-HfO₂-i14a_1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1985.94707692; eV
	20-May-2025	PhI_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-526.85062838; Eh
	3-Jul-2025	TS(S6-VI)-NHC-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.63112571; Eh
	3-Jul-2025	TS(II-VIIb)-NHC-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.62625566; Eh
	3-Jul-2025	TS(III-S10)-NHC-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.63586468; Eh
	3-Jul-2025	TS(S7-III)-NHC-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.63977361; Eh
	3-Jul-2025	TS(III-IV)-NHC-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.64356780; Eh
	3-Jul-2025	TS(V-S2)-NHC-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.61601533; Eh
	3-Jul-2025	TS(V-S3)-NHC-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.60068055; Eh
	19-Mar-2026	/SiW Si01W09O34-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-15.02960054; Eh

Results 92101-92110 of 103185 (Search time: 0.054 seconds).