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Showing results 41 to 60 of 74 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
11-May-2023	trans-7-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1576.242033; 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
16-Jan-2023	ts-23-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8126191; Eh
16-Jan-2023	ts-34-FWD	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	-	DEF2SVP	-1525.85724171; Eh
14-Mar-2023	ts-34-pr-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3PW91	DEF2SVP	-1912.96207575; Eh
14-Mar-2023	ts-34-prw-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3PW91	DEF2SVP	-1602.20520272; Eh
16-Jan-2023	ts-34-REV	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	-	DEF2SVP	-1525.86301506; Eh
20-Jan-2023	ts-34-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8417666; Eh
16-Jan-2023	ts-34-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8417666; Eh
16-Jan-2023	ts-45-IRC	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	-	DEF2SVP	-1525.86093206; Eh
20-Jan-2023	ts-45-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8368849; Eh
16-Jan-2023	ts-45-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8366611; Eh
16-Jan-2023	ts-67-IRC	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	-	DEF2SVP	-1576.22309893; Eh
20-Jan-2023	ts-67-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3PW91	DEF2SVP	-1576.22590543; Eh
16-Jan-2023	ts-67-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3PW91	DEF2SVP	-1576.22590543; Eh
20-Jan-2023	ts-71-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1576.1968813; Eh

Showing results 41 to 60 of 74 < previous next >