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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jul-2025	C_BP86_def2-TZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	def2-TZVP; def2-TZVP/C; def2/J	-37.84921175; Eh
15-Jul-2025	C_CCSDT_CBSTQ_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	def2-TZVP/C; def2/J	-37.69181115; Eh
15-Jul-2025	C_B2PLYP_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.75397350; Eh
15-Jul-2025	C_B3LYP_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.75397350; Eh
15-Jul-2025	C_BP86_def2-QZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.75397350; Eh
15-Jul-2025	C_c-3_m2_53350261_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-37.14157141; Eh
15-Jul-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
15-Jul-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
15-Jul-2025	CH2_c0_m1_53350286_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-39.03196847; Eh
15-Jul-2025	CH2_c0_m1_53350286_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-39.00681637; Eh

Results 21-30 of 510 (Search time: 0.001 seconds).