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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Jul-2025	S2-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.10742787; Eh
	3-Jul-2025	S3-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.09877882; Eh
	3-Jul-2025	S6-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.11282479; Eh
	3-Jul-2025	S5-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.10762567; Eh
	3-Jul-2025	S4-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.07610108; Eh
	3-Jul-2025	S1-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.09311481; Eh
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-r06a06c_2	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1906.92527152; eV
	20-May-2025	3_wb97xd_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-565.7616431; Eh
	20-May-2025	4_b3lyp_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-580.250964165; Eh
	20-May-2025	3_m06hf_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	GENECP	-565.5129981; Eh

Results 98371-98380 of 103542 (Search time: 0.064 seconds).