ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Subject Biomass

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 21 to 32 of 32 < previous

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	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
	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-71-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1576.1968813; Eh
	16-Jan-2023	ts-89-FWD	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	-	DEF2SVP	-1501.08256677; Eh
	16-Jan-2023	ts-89-REV	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	-	DEF2SVP	-1501.10692561; Eh
	16-Jan-2023	ts-89-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-1501.0723776; Eh
	16-Jan-2023	ts-910-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-362.286491; Eh
	16-Jan-2023	ts-to-aniline	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3PW91	DEF2SVP	-1502.31834580; Eh
	16-Jan-2023	water	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-76.3355833; Eh

Showing results 21 to 32 of 32 < previous