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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2025	C_c-2_m1_53350257_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.29541085; Eh
	15-Jul-2025	C_c+2_m1_53350265_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-36.41447160; Eh
	15-Jul-2025	geometry_mp2_ch2_CCSDT_def2-TZVP_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; def2-TZVP/C; def2/J	-38.94021058; Eh
	15-Jul-2025	geometry_mp2_ch3_CCSDT_def2-TZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	CCSD(T)	def2-TZVP; def2-TZVP/C	-39.57770767; Eh
	15-Jul-2025	geometry_mp2_ch2_CCSDT_def2-TZVP_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	CCSD(T)	def2-TZVP; def2-TZVP/C	-38.93817583; Eh
	15-Jul-2025	geometry_mp2_ch3_CCSDT_def2-TZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	CCSD(T)	def2-TZVP; def2-TZVP/C	-39.54203043; Eh
	15-Jul-2025	geometry_mp2_ch2_CCSDT_def2-TZVP_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	CCSD(T)	def2-TZVP; def2-TZVP/C	-38.93758299; Eh
	15-Jul-2025	geometry_CH_MP2_cc-pVtz_cc-pVtz_C_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; def2-TZVP/C; def2/J	-38.28409683; Eh
	15-Jul-2025	geometry_CH4_MP2_cc-pVtz_cc-pVtz_C_hess	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point Minimum	MP2	cc-pVtz; cc-pVtz/C	-40.21358042; Eh
	15-Jul-2025	geometry_CH4_MP2_cc-pVtz_cc-pVtz_C_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Geometry optimization	MP2	cc-pVtz; cc-pVtz/C	-40.21330808; Eh

Results 321-330 of 510 (Search time: 0.001 seconds).