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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-May-2025	CH2_c0_m3_53350287_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.06289744; Eh
19-May-2025	C_c-2_m1_53350257_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.29541085; Eh
27-Mar-2025	prosulfuron_CONF412_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1853.85731561; Eh
29-Jun-2025	Silafluofen_CONF134_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1510.06868535; Eh
19-May-2025	CH_c0_m2_53350280_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-38.28395466; Eh
19-May-2025	CH2_c-1_m2_53350282_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-38.90256627; Eh
19-May-2025	CH_c-1_m3_53350273_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.40384446; Eh
19-May-2025	CH_c0_m2_53350280_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-38.38291306; Eh
19-May-2025	CH2_c-1_m2_53350282_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.04686972; Eh
19-May-2025	CH2_c-1_m2_53350282_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.01671450; Eh

Results 386371-386380 of 397199 (Search time: 0.22 seconds).