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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jun-2025	Silafluofen_CONF1227_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1510.07157363; Eh
29-Jun-2025	Silafluofen_CONF126_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1510.07044739; Eh
29-Jun-2025	Silafluofen_CONF123_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1510.06785485; Eh
29-Jun-2025	Silafluofen_CONF122_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1510.06752340; Eh
29-Jun-2025	Silafluofen_CONF125_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1510.06848542; Eh
19-May-2025	CH2_c0_m3_53350287_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-38.94034195; Eh
19-May-2025	C_c+1_m2_53350263_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.29649101; Eh
19-May-2025	C_c-2_m1_53350257_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.37782918; Eh
19-May-2025	CH2_c0_m3_53350287_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.06330250; Eh
19-May-2025	CH_c0_m4_53166261_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.36574643; Eh

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