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_1_P_1_1_F_P_1_1_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-598.19045673; Eh
	28-Feb-2026	S_1_P_1_1_O_P_1_1_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-473.92666739; Eh
	28-Feb-2026	S_1_P_1_1_F_P_1_1_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-598.19045071; Eh
	28-Feb-2026	S_1_P_1_1_O_P_1_1_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-473.92666550; Eh
	28-Feb-2026	S_1_R_1_1_R_1_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-397.74948667; Eh
	28-Feb-2026	S_1_R_1_1_R_1_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-397.74948595; Eh
	28-Feb-2026	S_23_P_1_23_F_P_1_23_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-939.21135902; Eh
	28-Feb-2026	S_23_P_1_23_F_1_P_1_23_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-839.29425508; Eh
	28-Feb-2026	S_23_P_1_23_O_P_1_23_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-814.92748260; Eh
	28-Feb-2026	S_23_P_1_23_F_1_P_1_23_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-839.31173052; Eh

Results 385011-385020 of 397032 (Search time: 0.207 seconds).