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_13_P_1_13_F_P_1_13_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-388.26013075; Eh
	28-Feb-2026	C_13_P_1_13_O_P_1_13_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-264.02617984; Eh
	28-Feb-2026	C_13_R_1_13_R_1_13_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-188.08797903; Eh
	28-Feb-2026	C_13_R_1_13_R_1_13_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-188.08798357; Eh
	28-Feb-2026	C_16_P_1_16_F_1_P_1_16_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-405.80155169; Eh
	28-Feb-2026	C_15_P_1_15_O_P_1_15_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-342.25399851; Eh
	28-Feb-2026	C_15_R_1_15_R_1_15_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-266.42324519; Eh
	28-Feb-2026	C_16_P_1_16_F_1_P_1_16_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-406.03320841; Eh
	28-Feb-2026	C_15_P_1_15_O_P_1_15_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-342.47574956; Eh
	28-Feb-2026	C_16_P_1_16_F_1_P_1_16_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-406.03321001; Eh

Results 384851-384860 of 397032 (Search time: 0.248 seconds).