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_34_P_1_34_F_P_1_34_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1024.76595259; Eh
	28-Feb-2026	Si_34_P_1_34_F_1_P_1_34_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-924.74908150; Eh
	28-Feb-2026	Si_34_P_1_34_F_1_P_1_34_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-924.37381089; Eh
	28-Feb-2026	Si_33_P_1_33_O_P_1_33_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-825.30934531; Eh
	28-Feb-2026	Si_33_R_1_33_R_1_33_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-749.40846046; Eh
	28-Feb-2026	Si_33_R_1_33_R_1_33_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-749.40844406; Eh
	28-Feb-2026	Si_38_P_1_38_F_1_P_1_38_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1386.79542830; Eh
	28-Feb-2026	Si_38_P_1_38_F_P_1_38_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1486.81692291; Eh
	28-Feb-2026	Si_38_P_1_38_O_P_1_38_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1362.38163314; Eh
	28-Feb-2026	Si_38_P_1_38_F_P_1_38_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1486.75389046; Eh

Results 389201-389210 of 402241 (Search time: 0.197 seconds).