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Showing results 61 to 80 of 260 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Jul-2023	4-s-bin	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	-	DEF2SVP	-2589.39052945; Eh
4-Jul-2023	4-s-di	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1760.2742139; Eh
4-Jul-2023	4-s-nowater	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1449.5180432; Eh
4-Jul-2023	4-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8083555; Eh
9-Jan-2024	5	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GEN	-3037.2773261; Eh
9-Jan-2024	5	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	GEN	-3037.2205512; Eh
9-Jan-2024	5	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GEN	-2363.1654884; Eh
9-Jan-2024	5	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GEN	-2363.11116346; Eh
24-Jan-2023	5-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8618983; Eh
4-Jul-2023	5-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8618983; Eh
4-Jul-2023	5-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3PW91	DEF2TZVPP	-1526.8191517; Eh
4-Jul-2023	5-s-bin	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-2589.4513203; Eh
4-Jul-2023	5-s-nowater	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1449.5114998; Eh
20-Jan-2023	5-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8467137; Eh
16-Jan-2023	5-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8467137; Eh
4-Jul-2023	5-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8467137; Eh
4-Jul-2023	5-t-di	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1760.2642577; Eh
9-Jan-2024	6	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GEN	-3401.0703971; Eh
9-Jan-2024	6	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GEN	-2727.0242893; Eh
9-Jan-2024	6	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GEN	-3401.1362761; Eh

Showing results 61 to 80 of 260 < previous next >