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	Si_18_R_1_18_R_1_18_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-870.89881574; Eh
	28-Feb-2026	Si_21_P_1_21_F_P_1_21_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-835.56528324; Eh
	28-Feb-2026	Si_21_P_1_21_O_P_1_21_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-711.13074308; Eh
	28-Feb-2026	Si_21_R_1_21_R_1_21_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-635.29274105; Eh
	28-Feb-2026	Si_21_P_1_21_F_P_1_21_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-835.69987222; Eh
	28-Feb-2026	Si_21_P_1_21_O_P_1_21_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-711.31812337; Eh
	28-Feb-2026	Si_21_P_1_21_F_P_1_21_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-835.69977999; Eh
	28-Feb-2026	Si_21_P_1_21_O_P_1_21_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-711.31802677; Eh
	28-Feb-2026	Si_21_R_1_21_R_1_21_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-635.47084294; Eh
	28-Feb-2026	Si_21_R_1_21_R_1_21_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-635.46509610; Eh

Results 383911-383920 of 397199 (Search time: 0.248 seconds).