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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Aug-2023	allyl-anion	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def-SV(P)	-117.2071443159; Eh
14-Aug-2023	allyl-radical	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def-SV(P)	-117.1544312314; Eh
14-Aug-2023	bridging-ligand	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def-SV(P)	-381.3519796062; Eh
10-Sep-2019	Ce(eta2-O2)(NO3)2	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization	RI-MP2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-9728.06114221; Eh
10-Sep-2019	Ce(O)(OH)(NO3)2	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization Minimum	RI-MP2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-9728.70595124; Eh
10-Sep-2019	Ce(OH)(NO3)3	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization	RI-MP2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-9933.14520932; Eh
10-Sep-2019	CeO(NO3)3	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization	RI-MP2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-9932.52724464; Eh
10-Sep-2019	CeO2(NO3)2	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization Minimum	RI-MP2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-9728.07894039; Eh
10-Sep-2019	cis_NdO(OH)2(NO3)2	Bandeira, Nuno	Orca; 4.0.1.2; RELEASE	Geometry optimization	RI-MP2; mp2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-10593.75203877; Eh
10-Sep-2019	Cis_NdO2(NO3)2	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization	RI-MP2; mp2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-10517.73071104; Eh
10-Sep-2019	cis_NdO2(NO3)2	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization	RI-MP2; mp2	AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP	-10517.72964142; Eh
14-Aug-2023	dimer1	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP; def-SV(P)	-3593.552183718; Eh
14-Aug-2023	dimer2	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP; def-SV(P)	-3710.763166498; Eh
14-Aug-2023	DyCp2	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP; def-SV(P)	-1664.735726287; Eh
14-Aug-2023	DyCp2-cation	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization TS	U-DFT	def2-TZVP; def-SV(P)	-1664.589117950; Eh
14-Aug-2023	DyCp2allyl	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP; def-SV(P)	-1781.976802172; Eh
24-Jul-2023	er-ipr-dimer	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP; def2-SV(P)	-5821.716732566; Eh
24-Jul-2023	er-ipr-mono	Vlaisavljevich, Bess	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP; def2-SV(P)	-2910.843898849; Eh
10-Sep-2019	H2O	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization	RI-MP2	AutoAux; ZORA-def2-TZVP	-76.14488511; Eh
10-Sep-2019	HNO3	Bandeira, Nuno	Orca; 4.0.1; RELEASE	Geometry optimization	RI-MP2	AutoAux; ZORA-def2-TZVP	-279.86594076; Eh

Showing results 1 to 20 of 65 next >