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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_CONF211_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1928.18736466; Eh
	29-Jun-2025	Cyhalothrin_gamma_CONF212_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1928.18394741; Eh
	29-Jun-2025	Cyhalothrin_gamma_CONF201_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1928.18800986; Eh
	29-Jun-2025	Cyhalothrin_gamma_CONF20_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1928.18248702; Eh
	29-Jun-2025	Cyhalothrin_gamma_CONF2_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1928.18115461; Eh
	18-Feb-2026	/phenyl_attack_iodobenzene phenyl_attack_iodobenzene_product_opt	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 Minimum	UM062X	6-311++G(D,P) SDD GENECP	-474.569398225; Eh
	18-Feb-2026	/KOtBu_CH_abs_pathway/9-ant anthracene_Me_CHabsTS_opt	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)	-579.221821037; Eh
	18-Feb-2026	/benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_product_sp-t	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	Single point Structure	UM062X	GENECP	-463.1580372; Eh
	18-Feb-2026	/KOtBu_CH_abs_pathway/Ph benzene_Me_CHabsTS_opt	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)	-271.993086425; Eh
	18-Feb-2026	/benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_ts_sp-t	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	Single point Structure	UM062X	GENECP	-463.1128088; Eh

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