PS-CAT_monodentates
Authors/Creators
Description
PSSH_GS_neutral_triplet: optimized ground state geometry with charge=0, spin=triplet
PSStBu_GS_neutral_singlet: optimized ground state geometry with charge=0, spin=singlet
PSStBu_GS_neutral_triplet: optimized ground state geometry with charge=0, spin=triplet
PSCAT_ES_LMCT_neutral_triplet: optimized excited state geometry with charge=0, spin=triplet, LMCT character
PSCAT_ES_pipi_neutral_triplet: optimized excited state geometry with charge=0, spin=triplet, pipi* character
PSCAT_GS_minus1_doublet: optimized ground state geometry with charge=-1, spin=doublet
PSCAT_GS_minus2_singlet: optimized ground state geometry with charge=-2, spin=singlet
PSCAT_GS_minus2_singlet_mCO: optimized ground state geometry with charge=-2, spin=singlet, bridging CO
PSCAT_GS_minus2_triplet: optimized ground state geometry with charge=-2, spin=triplet
PSCAT_GS_neutral_singlet: optimized ground state geometry with charge=0, spin=singlet
Files
Files
(46.9 kB)
| Name | Size | Download all |
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md5:6dc3e03598100c9801d420a69b84cb53
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5.5 kB | Download |
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md5:48290b6039453aab9e5f7c9fa2097f55
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5.5 kB | Download |
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md5:ef3d811108667068940c2674638e8702
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5.5 kB | Download |
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md5:fc61ca38828252fcb53740397d525ee7
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5.5 kB | Download |
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md5:3de03e2a0bca3dee0864d1929d66f281
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5.5 kB | Download |
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md5:04e7121581ad77dadb18a49b62125360
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5.5 kB | Download |
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md5:3fa8eff5a3b9a0a8979dbca82ce38f5d
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5.5 kB | Download |
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md5:4d2e0874a2c871743b1d4ac29ff44a1c
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2.5 kB | Download |
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md5:23dada270a0529efa7551f31df567d4c
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3.0 kB | Download |
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md5:ce4ccbe72c4f5361da3f215f2556684e
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3.0 kB | Download |
Additional details
Dates
- Updated
-
2025-05-05