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	C_38_P_1_38_F_P_1_38_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-737.00574767; Eh
	28-Feb-2026	C_39_P_1_39_O_P_1_39_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1111.23040258; Eh
	28-Feb-2026	C_38_P_1_38_O_P_1_38_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-612.74428236; Eh
	28-Feb-2026	C_6_P_1_6_O_P_1_6_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-574.99705742; Eh
	28-Feb-2026	C_7_P_1_7_F_1_P_1_7_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-237.58806940; Eh
	28-Feb-2026	C_6_R_1_6_R_1_6_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-499.19854744; Eh
	28-Feb-2026	C_6_P_1_6_O_P_1_6_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-575.37860108; Eh
	28-Feb-2026	C_7_P_1_7_F_1_P_1_7_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-237.53714609; Eh
	28-Feb-2026	C_7_P_1_7_F_P_1_7_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-337.60869264; Eh
	28-Feb-2026	C_7_P_1_7_F_1_P_1_7_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-237.53714578; Eh

Results 391591-391600 of 402241 (Search time: 0.22 seconds).