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_25_R_1_25_R_1_25_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-3202.83560975; Eh
	28-Feb-2026	Se_25_P_1_25_O_P_1_25_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3278.76579469; Eh
	28-Feb-2026	Se_26_P_1_26_F_1_P_1_26_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3533.66181644; Eh
	28-Feb-2026	Se_25_P_1_25_F_P_1_25_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3403.02855499; Eh
	28-Feb-2026	Se_25_P_1_25_O_P_1_25_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3278.76473119; Eh
	28-Feb-2026	Se_25_R_1_25_R_1_25_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3203.06870707; Eh
	28-Feb-2026	Se_25_R_1_25_R_1_25_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3203.06858618; Eh
	28-Feb-2026	Se_33_P_1_33_F_P_1_33_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-3060.87909539; Eh
	28-Feb-2026	Se_33_P_1_33_O_P_1_33_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2936.55760878; Eh
	28-Feb-2026	Se_33_R_1_33_R_1_33_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2860.83127752; Eh

Results 388301-388310 of 397899 (Search time: 0.28 seconds).