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Collection hits:

Collection Name
Open_Shell_DFT

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Aug-2025	Licat_dimer_Li_PMDETA_bthp	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-2468.89382327; Eh
	11-Aug-2025	Na_PMDETA_TMP	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1091.69626657; Eh
	20-Apr-2026	/MECP scan_S.com	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1337.06950367; Eh
	20-Apr-2026	/MECP scan_T.com	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-1337.02393538; Eh
	20-Apr-2026	/Marcus_Theory/SET C1_S	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP	-937.482755622; Eh
	20-Apr-2026	/MECP MECP_T	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2SVP	-1337.04078798; Eh
	20-Apr-2026	/BS stable_opt	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2SVP	-1747.9350787; Eh
	20-Apr-2026	/MECP MECP_S	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RwB97XD	DEF2SVP	-1337.04072773; Eh
	20-Apr-2026	/MECP R1_T	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-1337.05969583; Eh

Results 395481-395490 of 397032 (Search time: 0.24 seconds).