ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
14
15
16
17
18
19
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Mar-2019	Monoterpenes-M-M06-2X_6-31+(d,p)	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM062X	-	-390.824224393; Eh
	2-Mar-2019	Monoterpenes-J-M06-2X_6-31+(d,p)	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-390.849975742; Eh
	2-Mar-2019	Monoterpenes-22-CBS-QB3	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3	-	-389.7431951; Eh
	2-Mar-2019	Monoterpenes-19-CBS-QB3	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3	-	-389.7589039; Eh
	2-Mar-2019	Monoterpenes-15-CBS-QB3	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3	-	-389.7464881; Eh
	2-Mar-2019	Monoterpenes-10-CBS-QB3	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP; RCCSD; RMP4SDQ-FC; RMP2-FC; CBS-QB3	-	-389.7473992; Eh
	2-Mar-2019	Monoterpenes-TS(C-D)-M06-2X_6-31+(d,p)	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM062X	-	-390.826564066; Eh
	2-Mar-2019	Monoterpenes-N-M06-2X_6-31+(d,p)	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-390.859876868; Eh
	2-Mar-2019	Monoterpenes-K-M06-2X_6-31+(d,p)	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-390.849545598; Eh
	2-Mar-2019	Monoterpenes-D-M06-2X_6-31+(d,p)	Pahima, Efrat	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-390.837624534; Eh

Results 161-170 of 182 (Search time: 0.001 seconds).