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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Feb-2026	CpSRhHRArF_BF_exo-b-syn_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2253.01094468780275; Eh
4-Feb-2026	CpSRhHRArF_BF_exo-b-syn_sC0C1_2_102ts-m	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-2253.10639994035137; Eh
4-Feb-2026	CpSRhHRArF_BF_exo-b-syn_sH58C1_15ts	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-2253.16599971954383; Eh
4-Feb-2026	CpSRhH2R_sC0H64_19ts_vib_back	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-2253.18036108558681; Eh
4-Feb-2026	CpSRhRF_HDF_e-b-s	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-2253.17714633028572; Eh
29-Jun-2025	Allethrin_RS_CONF158_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42648902; Eh
6-Feb-2026	AX1_ADF_SOZORA_QZ4PJ_EPR	Novotny, Jan	AMS; 2024.102; r122055	Single point	PBE0 == Not Default ==	QZ4P-J	-236.690254; eV
6-Feb-2026	EQ1_ADF_SOZORA_QZ4PJ_EPR	Novotny, Jan	AMS; 2024.102; r122055	Single point	PBE0 == Not Default ==	QZ4P-J	-236.748107; eV
6-Feb-2026	EQ1_ADF_SOZORA_CAM-B3LYP_EPR	Novotny, Jan	AMS; 2024.102; r122055	Single point	B3LYP	TZ2P	-213.229927; eV
6-Feb-2026	EQ3_Orca_TDDFT	Novotny, Jan	Orca; 6.1.0; RELEASE	Single point	TDDFT	def2-TZVPP; CPCM(chloroform)	-1856.34047682437063; Eh

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