ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
53
54
55
56
57
58
59
...
99
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2025	oxaziclomefone_CONF22_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1899.6205969; Eh
	19-Mar-2025	oxaziclomefone_CONF5_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1899.6207123; Eh
	19-Mar-2025	pelargonic-acid_CONF11_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-504.4883448; Eh
	19-Mar-2025	oxaziclomefone_CONF1_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1899.6212319; Eh
	19-Mar-2025	oxaziclomefone_CONF2_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1899.6212321; Eh
	19-Mar-2025	oxaziclomefone_CONF3_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1899.6212323; Eh
	19-Mar-2025	pelargonic-acid_CONF2_gas	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-504.489524; Eh
	19-Mar-2025	bensulide_CONF415_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2439.78620738; Eh
	19-Mar-2025	bensulide_CONF266_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2439.77568625; Eh
	19-Mar-2025	bensulide_CONF489_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2439.78666630; Eh

Results 551-560 of 990 (Search time: 0.001 seconds).