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	Se_12_P_1_12_F_1_P_1_12_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2611.81062582; Eh
	28-Feb-2026	Se_12_P_1_12_F_P_1_12_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2711.76908532; Eh
	28-Feb-2026	Se_12_P_1_12_O_P_1_12_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2587.43517636; Eh
	28-Feb-2026	Se_12_P_1_12_F_P_1_12_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2711.41544654; Eh
	28-Feb-2026	Se_12_P_1_12_O_P_1_12_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2587.12484228; Eh
	28-Feb-2026	Se_12_P_1_12_F_P_1_12_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2711.41548925; Eh
	28-Feb-2026	Se_12_P_1_12_F_1_P_1_12_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2611.47080553; Eh
	28-Feb-2026	Se_12_P_1_12_O_P_1_12_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2587.12484344; Eh
	28-Feb-2026	Se_12_R_1_12_R_1_12_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2511.27216171; Eh
	28-Feb-2026	Se_17_P_1_17_F_1_P_1_17_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2925.31564497; Eh

Results 391921-391930 of 402241 (Search time: 0.248 seconds).