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Alicia Casitas
Belgrade
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Issue Date
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Method(s)
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Energy
Solv.
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Orb.
29-May-2024
/long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-GH-pA_1_2_1282768_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-OF-pA_1_2_1286011_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-AO-pA_1_2_1282198_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe fwd_frq_ts_FOMe-ipso-GH-pA_1_2_1282767_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
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 fwd_frq_ts_FOMe-gamma-BC-pA_1_2_1303891_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
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 fwd_frq_ts_FOMe-gamma-CD-pA_1_2_1282194_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
S12g-x PBEc
TZ2P
-
29-May-2024
/long-FOMe-X-OMe rev_frq_ts_FOMe-gamma-AB-pA_1_2_1282192_out
Swart, Marcel
ADF; 2019; 304
Single point Quild
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
-
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Swart, Marcel
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Homogeneous catalysis
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S12g-x PBEc
