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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jun-2025	Bioallethrin_S_CONF135_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41843472; Eh
	29-Jun-2025	Bioallethrin_S_CONF147_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41944424; Eh
	29-Jun-2025	Bioallethrin_S_CONF138_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41907607; Eh
	29-Jun-2025	Bioallethrin_S_CONF140_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41812823; Eh
	29-Jun-2025	Bioallethrin_S_CONF142_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41475746; Eh
	7-Feb-2026	/Ammonia_theozyme_models Labda-en-cation_with_ammonia_as_a_theoretical_base	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31G(D,P)	-1298.97569363; Eh
	7-Feb-2026	/Ammonia_theozyme_models Product_2	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31G(D,P)	-1298.96772582; Eh
	7-Feb-2026	/Product_3_formation Intermediate_A	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31G(D,P)	-1242.39715457; Eh
	7-Feb-2026	/Product_3_formation Intermediate_B1	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31G(D,P)	-1242.39866133; Eh
	29-Jun-2025	Bioallethrin_S_CONF181_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41723211; Eh

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