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EPAPS Document No. E-JCPSA6-113-308037 for figures and tables. This document may be retrieved via the EPAPS homepage or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information. The total energies and atomic spin densities of 1a-4a by both CRYSTAL95 and GAUSSIAN94 are given for the purpose of comparison in Table SI of EPAPS
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See EPAPS Document No. E-JCPSA6-113-308037 for figures and tables. This document may be retrieved via the EPAPS homepage (http:// www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information. The total energies and atomic spin densities of 1a-4a by both CRYSTAL95 and GAUSSIAN94 are given for the purpose of comparison in Table SI of EPAPS.
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82
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0342827635
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The total energies of the singlet and triplet states of 2a and 4a by DFT methods are given in Tables SII-I and SII-II, of EPAPS, respectively (see Ref. 74)
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The total energies of the singlet and triplet states of 2a and 4a by DFT methods are given in Tables SII-I and SII-II, of EPAPS, respectively (see Ref. 74).
-
-
-
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83
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0342827634
-
-
The exchange energies for the singlet and triplet states of 2a and 4a are given in Tables SIII-I and SIII-II of EPAPS, respectively. The correlation energies for the singlet and triplet states of 2a and 4a are given in Tables SIV-I and SIV-II of EPAPS, respectively (see Ref. 74)
-
The exchange energies for the singlet and triplet states of 2a and 4a are given in Tables SIII-I and SIII-II of EPAPS, respectively. The correlation energies for the singlet and triplet states of 2a and 4a are given in Tables SIV-I and SIV-II of EPAPS, respectively (see Ref. 74).
-
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84
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0342392835
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See, for instance, Chap. 8 in Ref. 30
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See, for instance, Chap. 8 in Ref. 30.
-
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85
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0342392834
-
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The energy gaps between the LS and HS states of 1a-4a are given in Tables SV-I to SV-IV of EPAPS (see Ref. 74)
-
The energy gaps between the LS and HS states of 1a-4a are given in Tables SV-I to SV-IV of EPAPS (see Ref. 74).
-
-
-
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86
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0343262421
-
-
The orbital energies for the singlet and triplet states of 2a and 4a are given in Tables SVI-I and SVI-IV of EPAPS, respectively (see Ref. 74)
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The orbital energies for the singlet and triplet states of 2a and 4a are given in Tables SVI-I and SVI-IV of EPAPS, respectively (see Ref. 74).
-
-
-
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87
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0343698150
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The spin densities of 2a-4a are given in Figs. S1-S3 of EPAPS (see Ref. 74)
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The spin densities of 2a-4a are given in Figs. S1-S3 of EPAPS (see Ref. 74).
-
-
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88
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0343262410
-
-
The total energies and total spin angular momentums for 1z-5z by these methods are given in Tables SVI of EPAPS (see Ref. 74)
-
The total energies and total spin angular momentums for 1z-5z by these methods are given in Tables SVI of EPAPS (see Ref. 74).
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89
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0342827632
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-
The UNO, DNO, HNO, and QNO of 1b are depicted in Fig. S4(a)-(d) of EPAPS (see Ref. 74)
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The UNO, DNO, HNO, and QNO of 1b are depicted in Fig. S4(a)-(d) of EPAPS (see Ref. 74).
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