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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Mar-2025	ametryn_CONF8_water	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1025.28939697; Eh
23-Mar-2025	ametryn_CONF4_water	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1025.28878014; Eh
23-Mar-2025	ametryn_CONF3_water	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1025.28844931; Eh
23-Mar-2025	amicarbazone_CONF4_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-816.82604057; Eh
23-Mar-2025	amicarbazone_CONF1_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-816.82479619; Eh
23-Mar-2025	terbutryne_CONF9_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1064.8196503; Eh
23-Mar-2025	ametryn_CONF8_gas	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1025.27406087; Eh
23-Mar-2025	ametryn_CONF2_gas	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1025.27415654; Eh
23-Mar-2025	ametryn_CONF6_gas	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1025.27441242; Eh
23-Mar-2025	ametryn_CONF3_gas	Pulgar Rubio, Antonio	Orca; 5.0.3; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1025.27356049; Eh

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