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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jan-2023	5-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8618983; Eh
20-Jan-2023	ts-45-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8368849; Eh
20-Jan-2023	5-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8467137; Eh
20-Jan-2023	ts-34-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8417666; Eh
20-Jan-2023	4-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8580785; Eh
20-Jan-2023	ts-89-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1501.0723776; Eh
20-Jan-2023	ts-71-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1576.1968813; Eh
20-Jan-2023	8-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Structure	UB3PW91	DEF2SVP	-1501.1359635; Eh
20-Jan-2023	nitrosobenzyl	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-361.1380361; Eh
20-Jan-2023	nitrene	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-285.9761732; Eh

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