ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Author Calhorda, Maria José

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 1 to 19 of 19

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Aug-2026	/1-H''+2-H'' 1-H''	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; cpcm(THF)	-1821.95308996835843; Eh
	10-Aug-2026	/1-H''+2-H'' 2-H''	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; cpcm(THF)	-1821.91113407683383; Eh
	10-Aug-2026	/1-H''+2-H'' MECP from 1-H'' to 2-H''	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; cpcm(THF)	-1821.86865077606376; Eh
	10-Aug-2026	/1-H'+2-H' 1-H'	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J	-1899.32820333580048; Eh
	10-Aug-2026	/1-H'+2-H' 2-H'	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J	-1899.33893663693289; Eh
	10-Aug-2026	/1-H'+2-H' Ferrocene High Spin	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2/J	-1650.92652061488207; Eh
	10-Aug-2026	/1-H'+2-H' Ferrocene Low Spin	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J	-1650.93262491160135; Eh
	10-Aug-2026	/1-H'+2-H' Pyridine	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J	-248.39088593283887; Eh
	10-Aug-2026	/1-H'+2-H'/THF 1-H'	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; cpcm(THF)	-1899.39047593314285; Eh
	10-Aug-2026	/1-H'+2-H'/THF 2-H'	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; cpcm(THF)	-1899.40871140404079; Eh
	10-Aug-2026	/1-H'+2-H'/THF Ferrocene High Spin	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; cpcm(THF)	-1651.00372078421287; Eh
	10-Aug-2026	/1-H'+2-H'/THF Ferrocene Low Spin	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; cpcm(THF)	-1651.06010522916199; Eh
	10-Aug-2026	/1-H'+2-H'/THF pyridine	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; cpcm(THF)	-248.39717281378330; Eh
	10-Aug-2026	/1-H+2-H 1-H	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J	-1975.68402352237172; Eh
	10-Aug-2026	/1-H+2-H 2-H	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J	-1975.59851433494259; Eh
	10-Aug-2026	/1-H+2-H MECP from 1-H to 2-H	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Single point	DFT	def2-TZVP; def2/J	-1975.66367545118374; Eh
	10-Aug-2026	/1-H+2-H/THF 1-H	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; def2/J; cpcm(THF)	-1975.69246811768085; Eh
	10-Aug-2026	/1-H+2-H/THF 2-H	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2/J; cpcm(THF)	-1975.68587768387465; Eh
	10-Aug-2026	/1-H+2-H/THF MECP from 1-H to 2-H	Bandeira, Nuno; Calhorda, Maria José; Veiros, Luís Filipe	Orca; 6.1.1; RELEASE	Geometry optimization	DFT	def2-TZVP; def2/J; cpcm(THF)	-1975.67321259015102; Eh

Showing results 1 to 19 of 19