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_3_P_1_3_F_P_1_3_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-568.27021443; Eh
	28-Feb-2026	Si_39_R_1_39_R_1_39_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-972.58023285; Eh
	28-Feb-2026	Si_39_R_1_39_R_1_39_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-972.57822097; Eh
	28-Feb-2026	Si_40_P_1_40_F_1_P_1_40_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1764.40873103; Eh
	28-Feb-2026	Si_3_P_1_3_O_P_1_3_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-443.91261558; Eh
	28-Feb-2026	Si_3_R_1_3_R_1_3_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-367.97848529; Eh
	28-Feb-2026	Si_40_P_1_40_F_1_P_1_40_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1764.53503512; Eh
	28-Feb-2026	Si_40_P_1_40_F_P_1_40_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1864.53319037; Eh
	28-Feb-2026	Si_40_P_1_40_F_P_1_40_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1864.53315263; Eh
	28-Feb-2026	Si_40_P_1_40_F_1_P_1_40_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1764.52602140; Eh

Results 383981-383990 of 397199 (Search time: 0.234 seconds).