ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
9
10
11
12
13
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-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-IRC	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	-	DEF2SVP	-1576.22309893; 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	4-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8580785; Eh
	16-Jan-2023	5-t	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1525.8467137; Eh
	16-Jan-2023	acetone	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-192.9453042; Eh
	16-Jan-2023	ts-to-aniline	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3PW91	DEF2SVP	-1502.31834580; Eh

Results 111-120 of 123 (Search time: 0.001 seconds).