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Collection hits:

Collection Name
AB3-OIAs_for_dicationic_diacids

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Feb-2026	TS3	Kiriakidi, Sofia	Orca; 6.1.1; RELEASE	Geometry optimization TS	DFT	CPCM(acetonitrile)	-5375.59527022178372; Eh
	27-Feb-2026	TS2ent	Kiriakidi, Sofia	Orca; 6.0.1; RELEASE	Single point	DFT	CPCM(acetonitrile)	-5375.60069278455194; Eh
	28-Feb-2026	C_10_P_1_10_F_1_P_1_10_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-468.04572016; Eh
	28-Feb-2026	C_10_P_1_10_F_1_P_1_10_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-468.17198112; Eh
	28-Feb-2026	C_10_P_1_10_F_1_P_1_10_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-468.17198192; Eh
	28-Feb-2026	C_10_P_1_10_F_P_1_10_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-568.03939298; Eh
	28-Feb-2026	C_10_P_1_10_O_P_1_10_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-443.74048350; Eh
	28-Feb-2026	C_10_R_1_10_R_1_10_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-367.75030306; Eh
	28-Feb-2026	C_10_P_1_10_F_P_1_10_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-568.16177470; Eh

Results 384831-384840 of 397032 (Search time: 0.328 seconds).