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_35_P_1_35_F_1_P_1_35_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2843.03892739; Eh
	28-Feb-2026	Se_35_P_1_35_O_P_1_35_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2818.67094261; Eh
	28-Feb-2026	Se_35_P_1_35_F_P_1_35_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2942.48015741; Eh
	28-Feb-2026	Se_35_P_1_35_O_P_1_35_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2818.19129313; Eh
	28-Feb-2026	Se_35_P_1_35_F_1_P_1_35_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2842.52137265; Eh
	28-Feb-2026	Se_35_P_1_35_F_P_1_35_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2942.48017176; Eh
	28-Feb-2026	Se_35_P_1_35_F_1_P_1_35_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2842.52137207; Eh
	28-Feb-2026	Se_35_P_1_35_O_P_1_35_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2818.19127128; Eh
	28-Feb-2026	Se_39_P_1_39_F_1_P_1_39_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-3498.28456118; Eh
	28-Feb-2026	Se_39_P_1_39_F_P_1_39_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-3598.20444224; Eh

Results 383841-383850 of 397199 (Search time: 0.24 seconds).