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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-Mar-2023	RadicalA_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UmPW1PW91	6-31+G(D,P)	-780.579682444; Eh
8-Mar-2023	Triene5_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-780.029470560; Eh
8-Mar-2023	Radical13HshiftTS_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UmPW1PW91	6-31+G(D,P)	-780.485381665; Eh
8-Mar-2023	CationC_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-780.377955943; 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
17-Aug-2023	aQuartet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	GEN	-2406.81789256; Eh
17-Aug-2023	gDoublet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	GEN	-2406.90477024; Eh
17-Aug-2023	aDoublet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	GEN	-2406.81766554; Eh
17-Aug-2023	gQuartet_log	Tantillo, Dean	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	GEN	-2406.89079055; Eh

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