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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Apr-2025	/clean surface_907	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-423.24765775; eV
9-Apr-2025	/clean surface_906	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-423.25397198; eV
19-May-2025	ch3_c0_m2_53091383_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; def2-TZVP/C; def2/J	-39.58045063; Eh
19-May-2025	C_c-4_m1_53350262_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-36.56592257; Eh
19-May-2025	C_c+4_m1_53350337_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-32.36106681; Eh
19-May-2025	ch3_c0_m2_53091383_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.74849228; Eh
19-May-2025	ch3_c0_m2_53091383_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.71025539; Eh
19-May-2025	CH2_c-2_m1_53350283_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.67132247; Eh
19-May-2025	C_c-4_m1_53350262_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-35.58223063; Eh
27-Mar-2025	imazosulfuron_CONF201_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2104.52712285; Eh

Results 385561-385570 of 397032 (Search time: 0.209 seconds).