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University of Copenhagen
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Gemma C. Solomon group
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-0_0882
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5332694692; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-0_971
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5231565422; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-1_85
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5177515696; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-1_26
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5207334110; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-1_56
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5189601150; Eh
13-Aug-2025
/dft_calculations/gibbs_free_energy single_bipyridine
Bro-Jørgensen, William
-
Geometry optimization Minimum
DFT
def2-TZVPPD
-495.3556952301; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-0_824
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5246329770; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-1_12
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5218672581; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-1_71
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5183006304; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-0_382
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5301648265; Eh
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Author
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Bro-Jørgensen, William
Subject
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Molecular electronics
