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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-Jun-2026	4FeCO2	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	M06L	DEF2SVP DEF2SVP/W06	-15002.9164047; Eh
8-Jun-2026	1FeTMACO2	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	M06L	DEF2SVP DEF2SVP/W06	-14350.2051396; Eh
8-Jun-2026	1FeTMA	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	M06L	DEF2SVP DEF2SVP/W06	-14161.7505512; Eh
8-Jun-2026	4Fe	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	M06L	DEF2SVP DEF2SVP/W06	-14814.4612402; Eh
8-Jun-2026	4	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	M06L	DEF2SVP DEF2SVP/W06	-13551.8439877; Eh
9-Jun-2026	r2SCAN-QIDH-D4	Maiz Pastor, Pablo	Orca; 5.0.3; RELEASE	Single point	DFT	def2-QZVPPD; AutoAux	-269.58418227; Eh
9-Jun-2026	PBE-QIDH-D4	Maiz Pastor, Pablo	Orca; 5.0.3; RELEASE	Single point	RKS	def2-QZVPPD; AutoAux	-269.54399447; Eh
9-Jun-2026	SCS-MP2	Maiz Pastor, Pablo	Orca; 5.0.3; RELEASE	Single point	UHF; RI-SCS-MP2	def2-QZVPPD; AutoAux	-268.55697097; Eh
9-Jun-2026	RSX-PBE-QIDH	Maiz Pastor, Pablo	Orca; 5.0.3; RELEASE	Single point	DFT	def2-QZVPPD; AutoAux	-269.37719970; Eh
9-Jun-2026	PBE0-D4	Maiz Pastor, Pablo	Orca; 5.0.3; RELEASE	Single point	DFT	def2-QZVPPD; AutoAux	-269.99549495; Eh

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