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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Apr-2025	/DOS Pt(111)-(3x3)-CO2-DOS	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-235.77208301; eV
22-Apr-2025	OI_Ternary_2b_4_confo2	Aragay, Gemma	-	Geometry optimization	DFT	def2-TZVP	-6785.229562574; Eh
22-Apr-2025	OI_Ternary_2c_4_confo2	Aragay, Gemma	-	Geometry optimization	DFT	def2-TZVP	-6824.566638649; Eh
22-Apr-2025	OI_Ternary_2c_4	Aragay, Gemma	-	Geometry optimization	DFT	def2-TZVP	-6824.568911630; Eh
6-May-2025	tba-cl_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-1146.50056033; Eh
6-May-2025	tba_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-686.101935131; Eh
6-May-2025	mecn_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-132.773559921; Eh
6-May-2025	h2o_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-76.4272859321; Eh
6-May-2025	h4o2_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-152.867757185; Eh
6-May-2025	h3o2_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-152.334792908; Eh

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