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_26_P_1_26_F_P_1_26_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3633.56002314; Eh
	28-Feb-2026	Se_26_P_1_26_O_P_1_26_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3509.30223758; Eh
	28-Feb-2026	Se_26_P_1_26_F_P_1_26_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3633.56009694; Eh
	28-Feb-2026	Se_26_P_1_26_O_P_1_26_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3509.30178674; Eh
	28-Feb-2026	Se_26_P_1_26_F_1_P_1_26_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3533.66180737; Eh
	28-Feb-2026	Se_26_R_1_26_R_1_26_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3433.63584919; Eh
	28-Feb-2026	Se_31_P_1_31_F_1_P_1_31_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-3002.13225621; Eh
	28-Feb-2026	Se_31_P_1_31_O_P_1_31_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2977.78536952; Eh
	28-Feb-2026	Se_31_P_1_31_F_P_1_31_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-3102.08762683; Eh
	28-Feb-2026	Se_31_P_1_31_F_P_1_31_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3101.84881893; Eh

Results 391951-391960 of 402241 (Search time: 0.252 seconds).