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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Feb-2026	CpS_RhIII_RAr_sC0C1_20ts_ircr_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2152.55571103463626; Eh
4-Feb-2026	CpS_RhIII_RAr_sC0C1_20ts_ircr_sRh9H40_34ts_ircr	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-2152.70658382403690; Eh
4-Feb-2026	CpS_RhIII_RAr_sC0C1_20ts_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2152.49207023065537; Eh
4-Feb-2026	CpS_RhIII_RAr_sC0C1_20ts_ircr_sRh9H40_34ts	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-2152.64007252910869; Eh
4-Feb-2026	CpS_RhIII_RAr_sC0C1_20ts_ircr	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-2152.65473176047999; Eh
4-Feb-2026	CpS_RhIII_RAr_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2152.54376131772415; Eh
4-Feb-2026	CpS_RhIII_RAr_sC0C1_20ts	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-2152.63990181279860; Eh
6-Feb-2026	AX1-Br_Orca_TDDFT	Novotny, Jan	Orca; 6.1.0; RELEASE	Single point	TDDFT	def2-TZVPP; CPCM(chloroform)	-5853.05009773130223; Eh
6-Feb-2026	EQ1-Br_Orca_TDDFT	Novotny, Jan	Orca; 6.1.0; RELEASE	Single point	TDDFT	def2-TZVPP; CPCM(chloroform)	-5853.04728145869740; Eh
6-Feb-2026	DIA_EQ1_Orca_OPT	Novotny, Jan	Orca; 6.1.0; RELEASE	Geometry optimization	DFT	def2-TZVPP; CPCM(chloroform)	-1625.19542210760619; Eh

Results 383351-383360 of 397850 (Search time: 0.213 seconds).