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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
9-Jan-2024	1	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	GEN	-1107.6771966; Eh
9-Jan-2024	1	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31+G(D,P) GEN	-1107.7055734; Eh
4-Jul-2023	1-red-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1139.9151862; Eh
20-Jan-2023	1-red-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1139.9266952; Eh
16-Jan-2023	1-red-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1139.9266952; Eh
4-Jul-2023	1-red-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1139.9266952; Eh
4-Jul-2023	1-red-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3PW91	DEF2TZVPP	-1140.455518; Eh
4-Jul-2023	1-red-t-no-water	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1063.5619816; Eh
20-Jan-2023	1-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1138.7508447; Eh
16-Jan-2023	1-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1138.7508447; Eh
4-Jul-2023	1-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1138.7508447; Eh
4-Jul-2023	1-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3PW91	DEF2TZVPP	-1139.2790005; Eh
4-Jul-2023	1-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1138.6442239; Eh
20-Jan-2023	10-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-362.3730327; Eh
16-Jan-2023	10-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-362.3730327; Eh
4-Jul-2023	10-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3PW91	DEF2TZVPP	-362.7742911; Eh
4-Jul-2023	10-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-362.3730327; Eh
20-Jan-2023	11-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1502.3273807; Eh
16-Jan-2023	11-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1502.3273807; Eh
4-Jul-2023	11-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3PW91	DEF2TZVPP	-1503.2491454; Eh

Showing results 1 to 20 of 245 next >