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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-May-2025	/100 100_COOMe	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-1019.3969111; Eh
	22-May-2025	/100 100_OMe	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-906.0202386; Eh
	22-May-2025	/100 100_I	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP DEF2TZVPP	-1010.7414263; Eh
	22-May-2025	/100 100_H	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	DEF2SVP DEF2TZVPP	-713.5171328; Eh
	22-May-2025	/100 100_NBO	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UwB97XD	DEF2TZVPP	-712.8633597; Eh
	9-Apr-2025	/clean surface_84	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.65988389; eV
	27-Mar-2025	azimsulfuron_CONF47_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1826.98865828; Eh
	27-Mar-2025	azimsulfuron_CONF50_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1826.98881068; Eh
	27-Mar-2025	azimsulfuron_CONF46_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1826.98859827; Eh
	27-Mar-2025	azimsulfuron_CONF49_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1826.98862241; Eh

Results 386441-386450 of 397199 (Search time: 0.249 seconds).