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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Oct-2019	gas_set_Brpdpf32trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3981.37122446; Eh
	3-Oct-2019	dmf_set_Brpdpme3cis	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3160.54461040; Eh
	3-Oct-2019	thf_set_Brpdpf32trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3981.38667903; Eh
	3-Oct-2019	gas_set_Brpdpme3cis	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3160.51924887; Eh
	3-Oct-2019	gas_set_Brpdph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3385.71329797; Eh
	5-May-2020	4T-red-CO₂-site-8	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1863.32685730; eV
	26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_9_(S)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS14_S15 TSS14-S15	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-983.875122813; Eh
	25-Jun-2024	/Intermediates/Ni/110 H2N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	30-Sep-2021	/Water/TS_water ch3hcooo-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1266.05521114; Eh

Results 34461-34470 of 103542 (Search time: 0.021 seconds).