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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Feb-2026	CpS_RhH2e2_alt_sC34H40_12ts_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2152.51504610651546; Eh
4-Feb-2026	CpS_RhH2e2_alt_sC33H56_15ts_sp	Nelson, David	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-2152.51484371940160; Eh
4-Feb-2026	CpS_RhH2e2_alt_sC34H40_12ts_ircf	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-2152.67449242571365; Eh
4-Feb-2026	CpS_RhH2e2_alt_sC33H56_15ts_ircf	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-2152.66699254759351; Eh
4-Feb-2026	CpS_RhH2e2_alt_sC33H56_15ts	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-2152.66228624340602; Eh
4-Feb-2026	CpS_RhH2e2_alt_sC34H40_12ts	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-2152.66199954336844; Eh
4-Feb-2026	CpS_RhHR_re_sC33H56_18ts	Nelson, David	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-2152.64779510831158; Eh
5-Feb-2026	/Calculations NBO7_1CineoleR_R	Potluri, Abhay	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RmPW1PW91	6-311G(D,P)	-391.0216215; Eh
5-Feb-2026	/Calculations NBO7_IntB	Potluri, Abhay	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RmPW1PW91	6-311G(D,P)	-467.4836659; Eh
29-Jun-2025	Allethrin_RS_CONF190_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42349749; Eh

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