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_11_P_1_11_O_P_1_11_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3043.60163307; Eh
	28-Feb-2026	Se_12_P_1_12_F_1_P_1_12_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2611.47080640; Eh
	28-Feb-2026	Se_12_P_1_12_F_1_P_1_12_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2611.47080553; Eh
	28-Feb-2026	Se_11_R_1_11_R_1_11_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2967.76680431; Eh
	28-Feb-2026	Se_11_R_1_11_R_1_11_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2967.76680353; Eh
	28-Feb-2026	Se_15_P_1_15_F_1_P_1_15_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2729.35534618; Eh
	28-Feb-2026	Se_14_P_1_14_O_P_1_14_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2665.78827044; Eh
	28-Feb-2026	Se_14_R_1_14_R_1_14_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2590.00751794; Eh
	28-Feb-2026	Se_15_P_1_15_F_1_P_1_15_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2729.15885687; Eh
	28-Feb-2026	Se_15_P_1_15_F_1_P_1_15_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2729.15885337; Eh

Results 385111-385120 of 397032 (Search time: 0.229 seconds).