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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Aug-2025	TS3d_Na_PMDETA_TMP_NBN_H_TMP	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-2444.18988625; Eh
	11-Aug-2025	cat_dimer_Na_PMDETA_bthp	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-2778.37440357; Eh
	11-Aug-2025	cat_Na_PMDETA_bthp	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1389.14747208; Eh
	11-Aug-2025	reactant_iminoborane	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-645.917763583; Eh
	11-Aug-2025	prod_bthp_NBNH	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1352.49775688; Eh
	2-Apr-2026	/Triplets_and_Bond_Dissociation_Energies 30-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-1757.67160284; Eh
	2-Apr-2026	/Triplets_and_Bond_Dissociation_Energies 42-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-1205.36572138; Eh
	2-Apr-2026	/Triplets_and_Bond_Dissociation_Energies 30-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-1757.68505598; Eh
	2-Apr-2026	/Triplets_and_Bond_Dissociation_Energies 29_wB97XD_def2svp_SMD-DCM_ener_opt_freq	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-1359.66688870; Eh
	19-Jan-2026	pd_slab_constant_potential_o_1_fcc_1_005	Brennan-Pollak, Conor	vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex	Geometry optimization	DFT	-	-42.26885473; eV

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