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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-May-2025	C_c+2_m1_53350265_sp	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	CCSD(T)	aug-cc-pVQZ; aug-cc-pVQZ/C	-36.40827236; Eh
	19-May-2025	C_c-2_m3_53350260_opt	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	DFT	-	-37.35562886; Eh
	29-Jun-2025	Flucythrinate_CONF145_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1560.5566858; Eh
	29-Jun-2025	Flucythrinate_CONF85_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1560.5568591; Eh
	29-Jun-2025	Flucythrinate_CONF90_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1560.5568592; Eh
	29-Jun-2025	Flucythrinate_CONF57_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1560.557033; Eh
	29-Jun-2025	Flucythrinate_CONF89_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1560.556859; Eh
	29-Jun-2025	Acrinathrin_CONF112_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-2033.56198624; Eh
	29-Jun-2025	Acrinathrin_CONF108_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-2033.55881663; Eh
	27-Mar-2025	imazosulfuron_CONF183_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-2104.50258089; Eh

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