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_18_P_1_18_F_P_1_18_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1071.07258448; Eh
	28-Feb-2026	Si_18_P_1_18_O_P_1_18_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-946.69898917; Eh
	28-Feb-2026	Si_18_R_1_18_R_1_18_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-870.90282014; Eh
	28-Feb-2026	Si_18_R_1_18_R_1_18_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-870.89881574; Eh
	28-Feb-2026	Si_23_P_1_23_F_1_P_1_23_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-730.80272205; Eh
	28-Feb-2026	Si_22_P_1_22_O_P_1_22_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-789.48302995; Eh
	28-Feb-2026	Si_22_R_1_22_R_1_22_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-713.66992809; Eh
	28-Feb-2026	Si_23_P_1_23_F_P_1_23_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-830.87816572; Eh
	28-Feb-2026	Si_23_P_1_23_F_1_P_1_23_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-730.85399373; Eh
	28-Feb-2026	Si_22_P_1_22_O_P_1_22_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-789.76902692; Eh

Results 391761-391770 of 402248 (Search time: 0.219 seconds).