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_27_R_1_27_R_1_27_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-661.85728495; Eh
	28-Feb-2026	S_31_P_1_31_F_1_P_1_31_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-999.23655533; Eh
	28-Feb-2026	S_31_P_1_31_F_P_1_31_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1099.16947742; Eh
	28-Feb-2026	S_30_R_1_30_R_1_30_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-701.13919234; Eh
	28-Feb-2026	S_31_P_1_31_F_1_P_1_31_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-999.18045509; Eh
	28-Feb-2026	S_31_P_1_31_O_P_1_31_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-974.88784449; Eh
	28-Feb-2026	S_31_P_1_31_F_P_1_31_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1099.11178125; Eh
	28-Feb-2026	S_31_P_1_31_F_1_P_1_31_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-999.18047821; Eh
	28-Feb-2026	S_31_P_1_31_F_P_1_31_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1099.11171070; 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

Results 390351-390360 of 402373 (Search time: 0.199 seconds).