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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Sep-2022	nicosulfuron_CONF168_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1760.67802736; Eh
9-Sep-2022	nicosulfuron_CONF17_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1760.67999930; Eh
8-Sep-2022	sedaxane_trans_CONF7_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1136.58603156; Eh
7-Oct-2022	meptyldinocap_CONF182_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1261.16244619; Eh
25-May-2023	triaziflam_CONF184_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1111.29870905; Eh
17-Jan-2023	ethofumesate_CONF50_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1280.65401944; Eh
18-Jan-2023	butachlor_CONF1197_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1328.99962306; Eh
8-Oct-2022	ametoctradin_CONF1428_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-860.51036426; Eh
21-Dec-2021	difenoconazole_RR_CONF13_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2045.0341091; Eh
21-Dec-2021	difenoconazole_RR_CONF16_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2045.0342252; Eh

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