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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_2e/2H/BB5 BB5
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_2e/2H/BB4 BB4
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_2e/2H/BB8 BB8
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/min_hey_reac_prod/Mo2O2Se8_2e_2H_react_4ring Mo2O2Se8_2e_2H_react_4ring
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/min_hey_reac_prod/Mo2O2Se6_1e_1H_prod2 Mo2O2Se6_1e_1H_prod2
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/min_hey_reac_prod/Mo2O2Se8_2e_2H_react Mo2O2Se8_2e_2H_react
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_0e/1H/Se4ring_1_B2 Se4ring_1_B2
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.74671113; Eh
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_0e/1H/Se2ring_B1 Se2ring_B1
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.75509674; Eh
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_0e/1H/O_site_4_A2 O_site_4_A2
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.74421329; Eh
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_0e/1H/O_site_2_A1 O_site_2_A1
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.74242220; Eh
Results 1-10 of 78 (Search time: 0.001 seconds).
