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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Mar-2026	hf	Ni, Shao-Fei	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D)	-100.390515230; Eh
	24-Mar-2026	/HX Coadsorption/HCl/44 h_x-coadsorption_cl_44_cell_1h_1cl_freq	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-91.84826463; eV
	24-Mar-2026	/HX Coadsorption/HCl/44 h_x-coadsorption_cl_44_cell_8h_1cl	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-117.25579873; eV
	24-Mar-2026	/HX Coadsorption/HCl/44 h_x-coadsorption_cl_44_cell_1h_1cl	Brennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmen	vasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complex	Single point	DFT	-	-91.84898465; eV
	17-Mar-2026	/single points intermediate A SP	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UM062X	JUN-CC-PVTZ	-1534.6981718; Eh
	17-Mar-2026	/single points PAr3_rc SP	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UM062X	JUN-CC-PVTZ	-1379.655998; Eh
	17-Mar-2026	/opt + freq intermediate A opt	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1533.24548986; Eh
	17-Mar-2026	/opt + freq PAr3_rc opt	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1378.38716989; Eh
	17-Mar-2026	/single points intermediate B SP	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UM062X	JUN-CC-PVTZ	-1534.2452778; Eh
	17-Mar-2026	/opt + freq intermediate B opt	Limburg, Bart; Dmitriev, Igor	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1532.78980018; Eh

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