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_24_P_1_24_F_P_1_24_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3172.49362725; Eh
	28-Feb-2026	Se_24_P_1_24_O_P_1_24_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3048.22200017; Eh
	28-Feb-2026	Se_24_P_1_24_F_1_P_1_24_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3072.57599285; Eh
	28-Feb-2026	Se_24_P_1_24_F_P_1_24_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3172.49421741; Eh
	28-Feb-2026	Se_24_P_1_24_F_1_P_1_24_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-3072.57531756; Eh
	28-Feb-2026	Se_23_R_1_23_R_1_23_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2741.91980527; Eh
	28-Feb-2026	Se_29_P_1_29_F_1_P_1_29_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2918.10584683; Eh
	28-Feb-2026	Se_29_P_1_29_F_P_1_29_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-3018.05837912; Eh
	28-Feb-2026	Se_29_P_1_29_O_P_1_29_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2893.74851235; Eh
	28-Feb-2026	Se_29_P_1_29_F_P_1_29_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-3017.95602682; Eh

Results 389111-389120 of 402241 (Search time: 0.24 seconds).