ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
242
243
244
245
246
247
248
...
462
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Feb-2022	pyrifenox_Z_CONF26_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1645.85703211; Eh
	10-Feb-2022	pyrifenox_Z_CONF3_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1645.85669003; Eh
	10-Feb-2022	pefurazoate_CONF197_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3687777; Eh
	10-Feb-2022	pefurazoate_CONF1921_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3682654; Eh
	10-Feb-2022	pefurazoate_CONF192_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3699651; Eh
	10-Feb-2022	pefurazoate_CONF132_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3694444; Eh
	10-Feb-2022	pefurazoate_CONF108_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3707065; Eh
	10-Feb-2022	triflumizole_E_CONF156_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.96858766; Eh
	10-Feb-2022	pyrifenox_Z_CONF43_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1645.85584981; Eh
	10-Feb-2022	triflumizole_E_CONF102_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.96834735; Eh

Results 2441-2450 of 4613 (Search time: 0.002 seconds).