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Hada, M.21
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Nakajima, T.27
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Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
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Cammi, R.43
Pomelli, C.44
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Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
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Dannenberg, J.J.50
Zakrzewski, V.G.51
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Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
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Pople, J.A.82
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70349362495
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Weight of the HF configuration from calculations at the CASSCF(8,8)//B3LYP/cc-pVTZ level (results shown only for chloro derivatives): ClCNO: 92%; fur: 89%; SP1: 93%; SP2: 89%; TSs1: 87%; TSs2: 87%
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Weight of the HF configuration from calculations at the CASSCF(8,8)//B3LYP/cc-pVTZ level (results shown only for chloro derivatives): ClCNO: 92%; fur: 89%; SP1: 93%; SP2: 89%; TSs1: 87%; TSs2: 87%
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70
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70349349834
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T1 Diagnostic at the CCSD//B3LYP/cc-pVTZ level (listed only for chloro derivatives, as examples): ClCNO: 0.0186; fur: 0.0179; SP1: 0.0199; SP2: 0.0166; TSs1: 0.0253; TSs2: 0.0256
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T1 Diagnostic at the CCSD//B3LYP/cc-pVTZ level (listed only for chloro derivatives, as examples): ClCNO: 0.0186; fur: 0.0179; SP1: 0.0199; SP2: 0.0166; TSs1: 0.0253; TSs2: 0.0256
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71
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70349354389
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Taking the chloro derivatives as examples, the weight of the HF and the second most important configuration (in parenthesis) for dinitrosoethylene derivatives at the CASSCF(8,8)//UB3LYP/cc-pVTZ level: ctc: 51% (39%), tct: 49% (42%), ttc: 46% (44%), ccc: 44% (46%), ttt: 47% (44%), TS1: 82% (4%), TS2: 55% (36%), TS3: 95% (3%), TS4: 50% (40%), TS5: 46% (44%), TS6: 46% (45%), TS7: 52% (38%), TS8: 49% (42%). The weight of any other configuration is smaller than 2.3% for all derivatives
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Taking the chloro derivatives as examples, the weight of the HF and the second most important configuration (in parenthesis) for dinitrosoethylene derivatives at the CASSCF(8,8)//UB3LYP/cc-pVTZ level: ctc: 51% (39%), tct: 49% (42%), ttc: 46% (44%), ccc: 44% (46%), ttt: 47% (44%), TS1: 82% (4%), TS2: 55% (36%), TS3: 95% (3%), TS4: 50% (40%), TS5: 46% (44%), TS6: 46% (45%), TS7: 52% (38%), TS8: 49% (42%). The weight of any other configuration is smaller than 2.3% for all derivatives
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73
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70349351514
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3C-OH 1.420
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3C-OH 1.420
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75
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0001661857
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The slow rate of NCCNO dimerisation has been demonstrated during determination of the microwave spectrum
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