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	Se_9_P_1_9_F_P_1_9_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2739.61221854; Eh
	28-Feb-2026	Se_9_P_1_9_O_P_1_9_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2615.29712228; Eh
	28-Feb-2026	Se_9_R_1_9_R_1_9_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2539.28812643; Eh
	28-Feb-2026	Si_10_P_1_10_F_1_P_1_10_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-719.40574517; Eh
	28-Feb-2026	Se_9_P_1_9_F_P_1_9_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2739.22560571; Eh
	28-Feb-2026	Se_9_P_1_9_O_P_1_9_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2614.95610576; Eh
	28-Feb-2026	Se_9_P_1_9_O_P_1_9_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2614.95610306; Eh
	28-Feb-2026	Se_9_R_1_9_R_1_9_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2538.92112552; Eh
	28-Feb-2026	Se_9_R_1_9_R_1_9_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2538.92112591; Eh
	28-Feb-2026	Si_15_P_1_15_F_P_1_15_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-718.00204003; Eh

Results 390451-390460 of 402373 (Search time: 0.227 seconds).