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_36_P_1_36_F_1_P_1_36_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-821.61963162; Eh
	28-Feb-2026	C_36_P_1_36_F_P_1_36_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-921.60534656; Eh
	28-Feb-2026	C_36_P_1_36_O_P_1_36_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-797.35473918; Eh
	28-Feb-2026	C_36_P_1_36_O_P_1_36_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-797.35473853; Eh
	28-Feb-2026	C_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	-736.97530355; Eh
	28-Feb-2026	C_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	-612.66409588; Eh
	28-Feb-2026	C_38_R_1_38_R_1_38_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-536.73799126; Eh
	28-Feb-2026	C_38_P_1_38_F_P_1_38_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-737.00576746; Eh
	28-Feb-2026	C_38_P_1_38_O_P_1_38_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-612.74428209; Eh
	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

Results 384941-384950 of 397032 (Search time: 0.243 seconds).