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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
22-Jul-2017
/L-N2Me2/STEP_6 SP_step6_M02_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_5_TS56 SP_TS56i_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_5_TS56 SP_TS56e_M06_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_4_TS45 SP_TS45e_M06_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_4_TS45 SP_TS45i_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_5_TS56 SP_TS56e_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_3_TS34 SP_TS34_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_0 SP_step0_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_6 SP_step6_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_1 SP_step1_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
Results 71-80 of 296 (Search time: 0.001 seconds).
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Author
171
Angelone, Davide
112
Vlahovic, Filip
5
Borowski, Tomasz
4
Swart, Marcel
2
Phung, Quan
1
Milocco, Francesca
1
Otten, Edwin
Subject
171
Biomimetic
171
Caechol
171
Cathecholase
171
DFT
171
oxidation
84
Density Functional Approximations
84
High-Valent Metal Complexes
84
Inorganic Chemistry
84
Spin State Energy
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286
ADF
5
Orca
2
Molcas
1
TURBOMOLE
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117
Single point
82
Single point Quild
40
Single point TS
28
Single point Minimum
14
Single point TS Quild
8
Geometry optimization
3
Single point Minimum Quild
2
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1
Single point Excited state
1
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