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	S_31_R_1_31_R_1_31_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-899.07264811; Eh
	28-Feb-2026	S_31_R_1_31_R_1_31_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-899.07265244; Eh
	28-Feb-2026	S_37_P_1_37_O_P_1_37_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1314.25803890; Eh
	28-Feb-2026	S_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	-996.91238818; Eh
	28-Feb-2026	S_37_R_1_37_R_1_37_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1238.54467120; Eh
	28-Feb-2026	S_38_P_1_38_F_P_1_38_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1096.69252594; Eh
	28-Feb-2026	S_38_P_1_38_F_1_P_1_38_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-996.75974419; Eh
	28-Feb-2026	S_37_P_1_37_O_P_1_37_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1314.01681328; Eh
	28-Feb-2026	S_38_P_1_38_F_1_P_1_38_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-996.75974186; Eh
	28-Feb-2026	S_37_R_1_37_R_1_37_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1238.26721585; Eh

Results 389061-389070 of 402241 (Search time: 0.197 seconds).