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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Oct-2025	/Mechanism HA1+	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Minimum	RM062X	DEF2TZVP GEN	-1246.56535377; Eh
	22-Oct-2025	/Mechanism Ia	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Structure	UM062X	DEF2TZVP GEN	-828.010975674; Eh
	22-Oct-2025	/Mechanism TS1	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Minimum	UM062X	DEF2TZVP GEN	-827.980867497; Eh
	25-Nov-2025	B12Br11_Cyclohexene_Allyl_CC	Kawa, Sebastian	Gaussian; 16; AS64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-28849.9619311; Eh
	25-Nov-2025	B12Br11_2-Methylbutane_Ctert_TS	Kawa, Sebastian	Gaussian; 16; AS64L-G16RevC.02	Geometry optimization TS	RB3LYP	DEF2TZVPP	-28812.9980768; Eh
	25-Nov-2025	B12Br11_Toluene_Aryl_CA1	Kawa, Sebastian	Gaussian; 16; AS64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-28886.8895148; Eh
	25-Nov-2025	B12I11_Benzene_CA1	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-3807.32427575; Eh
	29-Jun-2025	Imiprothrin_RR_CONF236_gas	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1071.8233764; Eh
	29-Jun-2025	Halfenprox_CONF93_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-3928.424208; Eh
	22-Oct-2025	/Mechanism HA1·	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Minimum	UM062X	DEF2TZVP GEN	-1246.76486514; Eh

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