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Marcel Swart community
Alicia Casitas
Belgrade
Franc Meyer
Garcia-Bosch
Kallol Ray
Ken Karlin
Larry Que
McKenzie
Wesley Browne
APPU
Copper-catalyzed_hydrophosphorylation_of_allenamides
MatC36
OscarKelly-2025
Ru2_Torsion_effects
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
29-May-2024
/long-FOMe-X-OMe fwd_frq_ts_FOMe-gamma-AB-pA_1_2_1282193_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe frq_rev_frq_ts_FOMe-ipso-AO-pA_1_2_1282993_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe frq_ts_FOMe-gamma-BC-pA_1_2_1303893_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe frq_ts_FOMe-ipso-OF-pA_1_2_1285895_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe fwd_frq_ts_FOMe-gamma-mixOB-pA_1_2_1286008_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe frq_rev_frq_ts_FOMe-gamma-mixOB-pA_1_2_1286208_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe fwd_frq_ts_FOMe-ipso-AO-pA_1_2_1282199_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe frq_fwd_frq_ts_FOMe-ipso-FG-pA_1_2_1284188_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe frq_fwd_frq_ts_FOMe-ipso-AO-pA_1_2_1284186_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe frq_ts_FOMe-gamma-AB-pA_1_2_1281281_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
Results 611-620 of 877 (Search time: 0.002 seconds).
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264
Oxidation
240
Iron
203
non-heme iron(IV)-oxo complexes
203
olefin epoxidation
203
tetramethylcyclam
203
topological isomers
97
Density Functional Theory
97
dicopper
97
nitrosyls
97
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Program name
860
ADF
17
Orca
Calculation type
486
Single point
354
Single point Quild
11
Single point TS
10
Geometry optimization Quild
7
Geometry optimization
6
Geometry optimization Minimum
3
Broken symmetry
2
Single point TS Quild
1
Single point Minimum
Method
441
4. 2. 1
387
S12g-x PBEc
27
DFT
6
OPBE
2
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