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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jun-2025	Cyhalothrin_gamma_CONF289_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1928.18447269; Eh
	29-Jun-2025	Cyhalothrin_gamma_CONF294_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1928.18747378; Eh
	29-Jun-2025	Cyhalothrin_gamma_CONF29_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1928.18360618; Eh
	29-Jun-2025	Cyhalothrin_gamma_CONF283_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1928.18828757; Eh
	16-Feb-2026	/TS1/TS1_search_qst int1NHsalt_wB97XD_def2svp_SMD-DCM_ener_optqstmax3_freq	Dell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, Marco	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP	-2314.49770684; Eh
	16-Feb-2026	/TS1/IRC_toInt-1 backtosalt_wB97XD_def2svp_SMD-DCM_ener_opt_freq	Dell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, Marco	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-2314.51170537; Eh
	18-Feb-2026	/benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_ts	Murphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, Krystian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UM062X	6-311++G(D,P)	-463.023455438; Eh
	16-Feb-2026	/TS2/IRC int1NH-pherot-pt13-tsfromORCA_wB97XD_def2svp_SMD-DCM_ircfwd	Dell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, Marco	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	DEF2SVP	-2314.49293454; Eh
	16-Feb-2026	/Int-4/optimisation-frequencies_conformational_exploration int4_wB97XD_def2svp_SMD-DCM_scan	Dell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, Marco	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	DEF2SVP	-1395.23930572; Eh
	16-Feb-2026	/TS3/TS3_search_fromInt-3_ts Scan_from_Int-3	Dell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, Marco	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-1395.03930297; Eh

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