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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Jun-2026	/CASSCF_output_files/CASSCF-diradicoloids/ABO ABO	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-diradicoloids/benzyne benzyne	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-diradicoloids/cubene cubene	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-diradicoloids/cyclohexadiene-O-1 cyclohexadiene-O-1	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-diradicoloids/cyclohexadiene-O-2 cyclohexadiene-O-2	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-diradicoloids/cyclohexyne cyclohexyne	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-diradicoloids/cyclooctyne cyclooctyne	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-diradicoloids/quadricyclene quadricyclene	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground A-ethane	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground B-cyclopropane	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground C-cyclobutane	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground D-BCB	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground E-housane	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground F	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground G	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground H-propellane	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground I	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground J	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-test-set-ground K	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-
23-Jun-2026	/CASSCF_output_files/CASSCF-TS-Me-Radical A-TS-ethane	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Molcas; 22.06	Single point	CASSCF; CASPT2	AUG-CC-PVDZ	-

Showing results 1 to 20 of 526 next >