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Energy
Solv.
Vibr.
Orb.
29-May-2024
/long-FOMe-X-F fwd_frq_ts_FOMe-gamma-AB-pA_1_2_1293354_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-F fwd_frq_ts_FOMe-gamma-BC-pA_1_2_1304158_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-F frq_ts_FOMe-ipso-FG-pA_1_2_1284603_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-F frq_ts_FOMe-gamma-CD-pA_1_2_1284597_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-F frq_ts_FOMe-ipso-AO-pA_1_2_1284599_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-F frq_ts_FOMe-ipso-OF-pA_1_2_1285896_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-F frq_ts_FOMe-gamma-BC-pA_1_2_1304130_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-F frq_ts_FOMe-gamma-AB-pA_1_2_1292706_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-F frq_ts_FOMe-gamma-AB-pA_1_2_1282751_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-F frq_rev_frq_ts_FOMe-ipso-GH-pA_1_2_1285786_out
Swart, Marcel
ADF; 2019; 304
Single point
S12g-x PBEc
TZ2P
-
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Swart, Marcel
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Homogeneous catalysis
