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Browsing by Author Kiriakidi, Sofia

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jan-2023	7-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1576.2348318; Eh
20-Jan-2023	8-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Structure	UB3PW91	DEF2SVP	-1501.1359635; Eh
16-Jan-2023	8-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Structure	UB3PW91	DEF2SVP	-1501.1359635; Eh
20-Jan-2023	acetone	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-192.9453042; Eh
16-Jan-2023	acetone	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-192.9453042; Eh
20-Jan-2023	aniline	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-287.2989052; Eh
16-Jan-2023	aniline	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-192.9453042; Eh
17-Jan-2023	cis-ts-45-s-stable	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8368849; Eh
20-Jan-2023	nitrene	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-285.9761732; Eh
16-Jan-2023	nitrene	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-285.9761732; Eh
21-Jan-2023	nitrene_triplet	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-285.9907777; Eh
20-Jan-2023	nitrobenzyl	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-436.2709393; Eh
16-Jan-2023	nitrobenzyl	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-361.1380361; Eh
20-Jan-2023	nitrosobenzyl	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-361.1380361; Eh
16-Jan-2023	nitrosobenzyl	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-361.1380361; Eh
20-Jan-2023	pinacol	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-387.0959159; Eh
16-Jan-2023	pinacol	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-387.0959159; Eh
14-Mar-2023	ts-23-pr-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1912.9579495; Eh
14-Mar-2023	ts-23-prw-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1602.1939179; Eh
20-Jan-2023	ts-23-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8126191; Eh

Showing results 21 to 40 of 66 < previous next >