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	Si_1_R_1_1_R_1_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-289.43419254; Eh
	28-Feb-2026	Si_20_P_1_20_F_P_1_20_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-757.24350592; Eh
	28-Feb-2026	Si_20_P_1_20_F_1_P_1_20_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-657.23045354; Eh
	28-Feb-2026	Si_20_P_1_20_F_1_P_1_20_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-657.23044167; Eh
	28-Feb-2026	Si_1_P_1_1_O_P_1_1_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-365.37105125; Eh
	28-Feb-2026	Si_1_R_1_1_R_1_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-289.28361458; Eh
	28-Feb-2026	Si_1_R_1_1_R_1_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-289.28361462; Eh
	28-Feb-2026	Si_24_P_1_24_F_1_P_1_24_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-961.16741306; Eh
	28-Feb-2026	Si_24_P_1_24_F_P_1_24_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1061.20807465; Eh
	28-Feb-2026	Si_24_P_1_24_O_P_1_24_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-936.76988010; Eh

Results 390471-390480 of 402373 (Search time: 0.214 seconds).