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	C_3_P_1_3_F_1_P_1_3_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-216.94055305; Eh
	28-Feb-2026	C_39_R_1_39_R_1_39_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1035.36516319; Eh
	28-Feb-2026	C_3_P_1_3_F_P_1_3_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-317.01634210; Eh
	28-Feb-2026	C_3_P_1_3_F_1_P_1_3_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-217.01506030; Eh
	28-Feb-2026	C_3_P_1_3_F_P_1_3_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-317.01633278; Eh
	28-Feb-2026	C_3_P_1_3_F_1_P_1_3_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-217.01436036; Eh
	28-Feb-2026	C_39_R_1_39_R_1_39_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1035.45446469; Eh
	28-Feb-2026	C_39_R_1_39_R_1_39_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1035.45446085; Eh
	28-Feb-2026	C_5_P_1_5_F_1_P_1_5_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-408.15689898; Eh
	28-Feb-2026	C_5_P_1_5_F_P_1_5_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-508.12514017; Eh

Results 389001-389010 of 402241 (Search time: 0.25 seconds).