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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Jan-2023	10-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-362.3730327; Eh
20-Jan-2023	ts-23-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8126191; Eh
20-Jan-2023	3-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.861986; Eh
20-Jan-2023	1-red-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1139.9266952; Eh
20-Jan-2023	6-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1576.2366855; Eh
20-Jan-2023	nitrobenzyl	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-436.2709393; Eh
20-Jan-2023	acetone	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-192.9453042; Eh
20-Jan-2023	ts-to-aniline	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3PW91	DEF2SVP	-1502.31834580; Eh
20-Jan-2023	11-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1502.3273807; Eh
20-Jan-2023	aniline	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-287.2989052; Eh

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