ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
255
256
257
258
259
260
261
...
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_CONF653_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3407344; Eh
	10-Feb-2022	pefurazoate_CONF65_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3428936; Eh
	10-Feb-2022	triflumizole_E_CONF7_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.97523578; Eh
	10-Feb-2022	pyrisoxazole_RR_CONF1_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.89167344; Eh
	10-Feb-2022	pyrisoxazole_RR_CONF8_gas	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1264.87176611; Eh
	10-Feb-2022	pefurazoate_CONF612_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3404198; Eh
	10-Feb-2022	triflumizole_E_CONF49_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.97691433; Eh
	10-Feb-2022	pefurazoate_CONF55_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3428469; Eh
	10-Feb-2022	pefurazoate_CONF51_gas	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1165.3418315; Eh
	10-Feb-2022	triflumizole_E_CONF363_octanol	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1579.97824128; Eh

Results 2571-2580 of 4613 (Search time: 0.003 seconds).