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_27_R_1_27_R_1_27_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2664.57816672; Eh
	28-Feb-2026	Se_2_P_1_2_F_1_P_1_2_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2640.47278544; Eh
	28-Feb-2026	Se_2_P_1_2_O_P_1_2_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2516.17978393; Eh
	28-Feb-2026	Se_2_P_1_2_F_P_1_2_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2540.54596806; Eh
	28-Feb-2026	Se_2_P_1_2_F_1_P_1_2_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2640.12388977; Eh
	28-Feb-2026	Se_2_P_1_2_F_1_P_1_2_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2640.12388341; Eh
	28-Feb-2026	Se_2_P_1_2_F_P_1_2_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2540.20319692; Eh
	28-Feb-2026	Se_2_P_1_2_O_P_1_2_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2515.87380810; Eh
	28-Feb-2026	Se_2_P_1_2_F_P_1_2_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2540.20320701; Eh
	28-Feb-2026	Se_2_P_1_2_O_P_1_2_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2515.87380188; Eh

Results 383821-383830 of 397199 (Search time: 0.251 seconds).