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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Sep-2019	Pr(OH)(NO3)3	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization	RI-MP2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-10322.65347409; Eh
	10-Sep-2019	Pr(eta2-O2)(NO3)2_	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization	RI-MP2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-10117.52082496; Eh
	10-Sep-2019	PrO2(NO3)2	Bandeira, Nuno	Orca; 4.0.0.2; RELEASE	Geometry optimization	RI-MP2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-10117.47605704; Eh
	10-Sep-2019	Nd(eta2-O2)(NO3)2_	Bandeira, Nuno	Orca; 4.0.0.2; RELEASE	Geometry optimization	RI-MP2; mp2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-10517.64577094; Eh
	5-May-2023	/DFT_Optimization dpip_Cu2_OH_TFA3_singlet_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	HFTyp; UHF	def2-TZVPP	-5826.11095504; Eh
	5-May-2023	/Bare_ligands bpnp_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	-	def2-TZVPP	-912.17513116; Eh
	5-May-2023	/DFT_Optimization bpnp_Cu2_OH_TFA3_triplet_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	HFTyp; UHF	def2-TZVPP	-5848.21409597; Eh
	5-May-2023	/Bare_ligands dpip_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	-	def2-TZVPP	-890.10114769; Eh
	5-May-2023	/DFT_Optimization dpip_Cu2_OH_TFA3_triplet_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	HFTyp; UHF	def2-TZVPP	-5826.19291733; Eh
	5-May-2023	/DFT_Optimization bpnp_Cu2_OH_TFA3_singlet_opt	Ieritano, Christian	Orca; 5.0.3; RELEASE	Geometry optimization	HFTyp; UHF	def2-TZVPP	-5848.21386581; Eh

Results 91-100 of 328 (Search time: 0.003 seconds).