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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jan-2023	water	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-76.3355833; 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-23-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8126191; Eh
16-Jan-2023	11-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1502.3273807; Eh
16-Jan-2023	aniline	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-192.9453042; Eh
16-Jan-2023	ts-34-FWD	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	-	DEF2SVP	-1525.85724171; Eh
16-Jan-2023	2-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8646841; Eh
16-Jan-2023	3-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.861986; Eh
16-Jan-2023	pinacol	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-387.0959159; Eh
16-Jan-2023	1-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1138.7508447; Eh

Results 1521-1530 of 1937 (Search time: 0.003 seconds).