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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2025	cumyluron_CONF42_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)	-1304.5920154; Eh
	19-Mar-2025	cumyluron_CONF5_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1304.5998407; Eh
	19-Mar-2025	cumyluron_CONF36_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)	-1304.5920156; Eh
	29-Jun-2025	Prallethrin_RS_CONF4_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-964.4474016; Eh
	19-Jan-2026	pt_constant_potential_o_3_1_002	Brennan-Pollak, Conor	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-85.40223402; eV
	23-Mar-2025	chloranocryl_CONF1_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1436.93970749; Eh
	23-Mar-2025	chloranocryl_CONF2_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-1436.93955797; Eh
	23-Mar-2025	chloranocryl_CONF8_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1436.92307713; Eh
	23-Mar-2025	chloranocryl_CONF2_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1436.92257746; Eh
	23-Mar-2025	chloranocryl_CONF4_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1436.92229484; Eh

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