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Showing results 40138 to 40157 of 62999 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Sep-2022	/OATS pCN-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1493.27489056; Eh
23-Sep-2022	/OATS pCOMe-mNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1600.91642053; Eh
23-Sep-2022	/OATS pCOMe-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1488.66008802; Eh
23-Sep-2022	/OATS pCOMe-pH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1396.41128650; Eh
23-Sep-2022	/OATS pCOMe-pNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1451.77049692; Eh
23-Sep-2022	/OATS pCOMe-pNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1600.92077715; Eh
23-Sep-2022	/OATS pCOMe-pOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1510.93790532; Eh
23-Sep-2022	/OATS pCOMe-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1553.68170572; Eh
23-Sep-2022	/OATS pF-mMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1382.30737907; Eh
23-Sep-2022	/OATS pF-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1435.23513467; Eh
23-Sep-2022	/OATS pF-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1495.64273640; Eh
23-Sep-2022	/OATS pF-pF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1442.21780367; Eh
23-Sep-2022	/OATS pF-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1382.30687144; Eh
23-Sep-2022	/OATS pF-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1500.25664776; Eh
23-Sep-2022	/OATS pH-mmF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G SDD GEN*	-1442.21480003; Eh
23-Sep-2022	/OATS pH-pCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1580.79173901; Eh
23-Sep-2022	/OATS pH-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1703.34788684; Eh
23-Sep-2022	/OATS pH-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1283.07264110; Eh
23-Sep-2022	/OATS pH-pOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1318.97224497; Eh
23-Sep-2022	/OATS pMe-mCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1742.66804468; Eh

Showing results 40138 to 40157 of 62999 < previous next >