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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2025	pelargonic-acid_CONF256_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-504.34198644; Eh
	19-Mar-2025	pelargonic-acid_CONF262_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-504.34215911; Eh
	19-Mar-2025	pelargonic-acid_CONF264_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-504.34269803; Eh
	19-Mar-2025	pelargonic-acid_CONF259_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-504.34128261; Eh
	19-Mar-2025	pelargonic-acid_CONF27_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-504.34452627; Eh
	19-Mar-2025	etobenzanid_CONF12_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)	-1819.9839983; Eh
	19-Mar-2025	etobenzanid_CONF11_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)	-1819.9838971; Eh
	19-Mar-2025	flamprop-m_CONF27_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)	-1458.433429; Eh
	19-Mar-2025	etobenzanid_CONF9_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1819.992046; Eh
	19-Mar-2025	etobenzanid_CONF10_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)	-1819.9839053; Eh

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