ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jun-2026	/Gaussian_output_files/diradicaloids/Opt cyclohexadiene	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	wb97xd	DEF2SVP	-233.104337925; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids/Opt quadricyclene	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	wb97xd	DEF2SVP	-269.826368465; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids/Opt cyclooctyne	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	wb97xd	DEF2SVP	-311.683491179; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids/Opt cyclohexyne	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	wb97xd	DEF2SVP	-233.088699608; Eh
	23-Jun-2026	/Gaussian_output_files/test_set_A-L/SP J-SP	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	uwb97xd	DEF2TZVPP	-272.6916395; Eh
	23-Jun-2026	/Gaussian_output_files/test_set_A-L/SP H-SP	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	uwb97xd	DEF2TZVPP	-194.0148011; Eh
	23-Jun-2026	/Gaussian_output_files/test_set_A-L/SP I-SP	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	uwb97xd	DEF2TZVPP	-233.334209; Eh
	23-Jun-2026	/Gaussian_output_files/test_set_A-L/SP K-SP	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	uwb97xd	DEF2TZVPP	-272.656521; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids/Opt cyclohexadiene-O-2	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	wb97xd	DEF2SVP	-268.955698903; Eh
	23-Jun-2026	/Gaussian_output_files/diradicaloids/Opt cyclohexadiene-O-1	Houk, Kendall N; Wang, Zuwei; Shao, Huiling; Wong, Audrey; Garg, Neil K	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	wb97xd	DEF2SVP	-268.955698903; Eh

Results 401871-401880 of 402241 (Search time: 0.217 seconds).