ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
2
3
4
5
6
7
8
...
11
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Sep-2022	/DDQ TS5B	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM062X	DEF2SVP	-2755.89972609; Eh
	19-Sep-2022	/DDQ TS5A	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM062X	DEF2SVP	-2755.88934875; Eh
	19-Sep-2022	/Thiophene IM1B_prime	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-3845.53185221; Eh
	19-Sep-2022	/Thiophene IM1B	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-4205.30216409; Eh
	19-Sep-2022	/Thiophene IM2A	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-4205.26501057; Eh
	19-Sep-2022	/Thiophene P_trans	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-860.801576976; Eh
	19-Sep-2022	/Thiophene TS4B	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM062X	DEF2SVP	-3845.48279586; Eh
	19-Sep-2022	/Furan_Me IM1A	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-3690.73249133; Eh
	19-Sep-2022	/Furan_Me IM0	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-757.229698193; Eh
	19-Sep-2022	/Furan_Me IM2A	Wang-Yeuk, Kong	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-3690.80591214; Eh

Results 41-50 of 108 (Search time: 0.001 seconds).