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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Aug-2023	FeOHinCHCl3_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	GEN	-1625.9774787; Eh
17-Aug-2023	aDoublet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	GEN	-2406.81766554; Eh
17-Aug-2023	TS4toa_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	GEN	-2406.77099523; Eh
17-Aug-2023	TSatof_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	UB3LYP	GEN	-2406.79783243; Eh
17-Aug-2023	FeOHsinglet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	GEN	-1625.92612642; Eh
17-Aug-2023	fDoublet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	GEN	-2406.83935341; Eh
17-Aug-2023	FeOHanionradical_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3LYP	GEN	-1626.04911249; Eh
17-Aug-2023	FeOHtriplet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3LYP	GEN	-1625.94442159; Eh
17-Aug-2023	FeOxoQuartet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3LYP	GEN	-1625.29166750; Eh
17-Aug-2023	TSatoGquartet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	UB3LYP	GEN	-2406.81219556; Eh

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