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.
	28-Feb-2026	Si_24_P_1_24_O_P_1_24_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-937.03976672; Eh
	28-Feb-2026	Si_24_P_1_24_F_P_1_24_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1061.42250792; Eh
	28-Feb-2026	Si_24_P_1_24_F_1_P_1_24_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-961.39743639; Eh
	28-Feb-2026	Si_24_P_1_24_F_P_1_24_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1061.42250382; Eh
	28-Feb-2026	Si_24_P_1_24_O_P_1_24_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-937.03977707; Eh
	28-Feb-2026	Si_24_R_1_24_R_1_24_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-861.19508573; Eh
	28-Feb-2026	Si_2_P_1_2_F_P_1_2_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-529.15811568; Eh
	28-Feb-2026	Si_2_P_1_2_F_1_P_1_2_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-429.07310950; Eh
	28-Feb-2026	Si_2_P_1_2_O_P_1_2_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-404.70561782; Eh
	28-Feb-2026	Si_2_P_1_2_F_P_1_2_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-529.01949529; Eh

Results 390481-390490 of 402373 (Search time: 0.218 seconds).