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	S_30_P_1_30_O_P_1_30_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-776.91879926; Eh
	28-Feb-2026	S_30_P_1_30_F_P_1_30_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-901.16240810; Eh
	28-Feb-2026	S_30_P_1_30_O_P_1_30_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-776.91847346; Eh
	28-Feb-2026	S_30_R_1_30_R_1_30_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-701.16482225; Eh
	28-Feb-2026	S_30_R_1_30_R_1_30_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-701.16483608; Eh
	28-Feb-2026	S_34_P_1_34_F_1_P_1_34_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1033.12566873; Eh
	28-Feb-2026	S_34_P_1_34_F_P_1_34_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1132.99299922; Eh
	28-Feb-2026	S_34_P_1_34_O_P_1_34_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1008.74383346; Eh
	28-Feb-2026	S_34_P_1_34_F_P_1_34_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1133.12612044; Eh
	28-Feb-2026	S_34_P_1_34_F_1_P_1_34_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1033.26212547; Eh

Results 384371-384380 of 397199 (Search time: 0.248 seconds).