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_10_R_1_10_R_1_10_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2730.64308606; Eh
	28-Feb-2026	Se_11_P_1_11_F_1_P_1_11_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3067.93099834; Eh
	28-Feb-2026	Se_11_P_1_11_F_P_1_11_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3167.88534053; Eh
	28-Feb-2026	Se_11_P_1_11_F_1_P_1_11_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3067.93081687; Eh
	28-Feb-2026	Se_10_P_1_10_O_P_1_10_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2806.26758441; Eh
	28-Feb-2026	Se_10_R_1_10_R_1_10_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2730.39917953; Eh
	28-Feb-2026	Se_10_R_1_10_R_1_10_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2730.39917911; Eh
	28-Feb-2026	Se_16_P_1_16_F_1_P_1_16_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2768.53266227; Eh
	28-Feb-2026	Se_16_P_1_16_F_P_1_16_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2868.45491349; Eh
	28-Feb-2026	Se_15_R_1_15_R_1_15_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2629.20695094; Eh

Results 389741-389750 of 402296 (Search time: 0.236 seconds).