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_39_P_1_39_O_P_1_39_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1470.98846407; Eh
	28-Feb-2026	S_39_P_1_39_F_P_1_39_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1595.18933079; Eh
	28-Feb-2026	S_39_P_1_39_O_P_1_39_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1470.93292716; Eh
	28-Feb-2026	S_39_P_1_39_F_1_P_1_39_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1495.28610597; Eh
	28-Feb-2026	S_39_P_1_39_F_P_1_39_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1595.18932549; Eh
	28-Feb-2026	S_39_P_1_39_O_P_1_39_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1470.93295018; Eh
	28-Feb-2026	S_39_R_1_39_R_1_39_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1395.21619710; Eh
	28-Feb-2026	S_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	-867.97226387; Eh
	28-Feb-2026	S_5_P_1_5_O_P_1_5_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-743.68360399; Eh
	28-Feb-2026	S_5_R_1_5_R_1_5_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-667.89088700; Eh

Results 388471-388480 of 401714 (Search time: 0.222 seconds).