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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jun-2025	Bioallethrin_S_CONF182_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41735936; Eh
29-Jun-2025	Bioallethrin_S_CONF190_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41728062; Eh
29-Jun-2025	Bioallethrin_S_CONF184_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41720582; Eh
11-Feb-2026	Classical_MD_simulation	Pollet, Rodolphe	GROMACS; 2018.8	Molecular Dynamics	-	-	-
29-Jun-2025	Bioresmethrin_CONF193_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1079.73327977; Eh
29-Jun-2025	Bioresmethrin_CONF187_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1079.73259441; Eh
29-Jun-2025	Bioresmethrin_CONF188_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1079.73284619; Eh
29-Jun-2025	Bioresmethrin_CONF196_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1079.73261235; Eh
29-Jun-2025	Bioresmethrin_CONF18_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1079.73022008; Eh
29-Jun-2025	Bioresmethrin_CONF19_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1079.73059783; Eh

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