ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
449
450
451
452
453
454
455
...
462
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Feb-2022	pefurazoate_CONF2355_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)	-1165.3665328; Eh
	10-Feb-2022	pyrifenox_Z_CONF14_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1645.85685276; Eh
	10-Feb-2022	pyrifenox_Z_CONF25_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1645.85699250; Eh
	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_CONF1688_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)	-1165.3679045; Eh
	10-Feb-2022	pyrifenox_E_CONF42_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1645.85576033; Eh
	10-Feb-2022	pefurazoate_CONF1192_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)	-1165.3687408; Eh
	10-Feb-2022	pefurazoate_CONF1003_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)	-1165.3678981; Eh

Results 4511-4520 of 4613 (Search time: 0.003 seconds).