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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jan-2023	4-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8580785; Eh
16-Jan-2023	8-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Structure	UB3PW91	DEF2SVP	-1501.1359635; Eh
16-Jan-2023	nitrosobenzyl	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-361.1380361; Eh
16-Jan-2023	10-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-362.3730327; Eh
16-Jan-2023	nitrene	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-285.9761732; Eh
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

Results 1171-1180 of 1523 (Search time: 0.003 seconds).