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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Oct-2022	pyrithiobac-Na_CONF3_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1771.2183662; Eh
18-Jan-2023	butachlor_CONF1234_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1328.97274425; Eh
18-Jan-2023	indanofan_CONF29_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1458.30082115; Eh
17-Jan-2023	vernolate_CONF177_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-921.99158153; Eh
16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS como_ba_ms1	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-14733.99510254; Eh
27-Sep-2022	pyrametostrobin_CONF60_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1279.27412574; Eh
7-Oct-2022	meptyldinocap_CONF165_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1261.15703287; Eh
7-Oct-2022	meptyldinocap_CONF166_gas	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1261.15681223; Eh
27-Sep-2022	famoxadone_CONF147_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1259.70654314; Eh
27-Sep-2022	famoxadone_CONF137_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1259.70707301; Eh

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