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_8_P_1_8_F_P_1_8_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2799.04990288; Eh
	28-Feb-2026	Se_7_R_1_7_R_1_7_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2499.58355911; Eh
	28-Feb-2026	Si_13_P_1_13_F_1_P_1_13_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-539.61305940; Eh
	28-Feb-2026	Si_13_P_1_13_F_P_1_13_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-639.65561424; Eh
	28-Feb-2026	Si_13_P_1_13_O_P_1_13_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-515.21850291; Eh
	28-Feb-2026	Si_13_P_1_13_F_P_1_13_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-639.55355473; Eh
	28-Feb-2026	Si_13_P_1_13_O_P_1_13_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-515.17006048; Eh
	28-Feb-2026	Si_13_P_1_13_F_P_1_13_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-639.55355438; Eh
	28-Feb-2026	Si_13_P_1_13_F_1_P_1_13_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-539.53163434; Eh
	28-Feb-2026	Si_13_P_1_13_O_P_1_13_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-515.16875343; Eh

Results 391991-392000 of 402241 (Search time: 0.239 seconds).