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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Apr-2025	/clean surface_933	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.27455626; eV
9-Apr-2025	/clean surface_938	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.78002517; eV
9-Apr-2025	/clean surface_936	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.96315614; eV
29-Jun-2025	Silafluofen_CONF127_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1510.07105034; Eh
29-Jun-2025	Silafluofen_CONF128_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1510.06814772; Eh
19-May-2025	ch4_c0_m1_53094075_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; def2-TZVP/C; def2/J	-40.21627728; Eh
19-May-2025	ch4_c0_m1_53094075_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-40.42712213; Eh
19-May-2025	ch4_c0_m1_53094075_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-40.42706806; Eh
19-May-2025	CH_c-2_m2_53350274_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-38.00403214; Eh
27-Mar-2025	prosulfuron_CONF420_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1853.85729372; Eh

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