Preview

source_file.zip

IR
- IR.xlsx 358.4 kB
- IR_2_An.png 82.4 kB
- IR_4_An.png 89.5 kB
NMR
- .DS_Store 6.1 kB
- 2D_NpClHPyO7Cl3_DCM.mnova 15.4 MB
- 2D_NpPt2PyO4DMSO4_DMSO_H2O.mnova 20.3 MB
- 2D_NpPt2PyO4DMSO4_DMSO_clean.mnova 37.5 MB
- 2D_NpPt2PyO8_DCM_wdh.mnova 59.6 MB
- 2D_ThClHPyO7Cl3_DCM.mnova 18.0 MB
- 2D_ThPt2PyO8_DCM.mnova 33.9 MB
- 2D_ThPtPyO4_DMSOd6_MM.mnova 19.7 MB
- Figure_5.pdf 2.7 MB
SQUID
- Figure_4.png 5.5 MB
- SQUID.xlsx 86.9 kB
- splits_boltz.png 100.5 kB
- temp_up_DG116C_CONDON.png 59.5 kB
- temp_up_DG139C_CONDON.png 67.9 kB
__MACOSX
- IR
  - ._IR.xlsx 244 Bytes
- NMR
  - ._.DS_Store 120 Bytes
  - ._Figure_5.pdf 528 Bytes
- SQUID
  - ._Figure_4.png 576 Bytes
  - ._SQUID.xlsx 244 Bytes
  - ._splits_boltz.png 263 Bytes
- calculations
  - ._.DS_Store 120 Bytes
  - figures
    - ._.DS_Store 120 Bytes
    - ._2-Np_CAS_5f.png 576 Bytes
    - ._2-Np_CAS_5f6d.png 512 Bytes
    - ._2-Np_CAS_5f6dz25dz2.png 512 Bytes
    - ._4'-Np_CAS_5f.png 576 Bytes
    - ._4'-Np_CAS_5f6d.png 512 Bytes
    - ._4'-Np_CAS_5f6dz25dz2.png 512 Bytes
    - ._4-Np_CAS_5f.png 576 Bytes
    - ._4-Np_CAS_5f6d.png 512 Bytes
    - ._4-Np_CAS_5f6dz25dz2.png 512 Bytes
    - ._Figure_2.png 576 Bytes
    - ._Figure_S16.png 576 Bytes
  - paramagnetic_NMR
    - ._.DS_Store 120 Bytes
    - 2-Np
      - ._.DS_Store 120 Bytes
      - CASSCF3-12
        
        ._.DS_Store 120 Bytes
        
        ._NpPt2PyO8-LCPBE_nosolv.out 176 Bytes
        
        ._NpPt2PyO8-NMR3.out 176 Bytes
        
        ._paramagnetic_shifts.txt 176 Bytes
      - CASSCF3-7
        
        ._.DS_Store 120 Bytes
        
        ._NpPt2PyO8-LCPBE_nosolv.out 176 Bytes
        
        ._NpPt2PyO8-NMR.out 176 Bytes
        
        ._paramagnetic_shifts.txt 176 Bytes
      - CASSCF7-10
        
        ._.DS_Store 120 Bytes
        
        ._NpPt2PyO8-LCPBE_nosolv.out 176 Bytes
        
        ._NpPt2PyO8-NMR2.out 176 Bytes
        
        ._paramagnetic_shifts.txt 176 Bytes
    - 4-Np
      - ._.DS_Store 120 Bytes
      - CASSCF3-12
        
        ._.DS_Store 120 Bytes
        
        ._NpPtPyO4-NMR3.out 176 Bytes
        
        ._paramagnetic_shifts.txt 176 Bytes
      - CASSCF3-7
        
        ._.DS_Store 120 Bytes
        
        ._NpPtPyO4-NMR1.out 176 Bytes
        
        ._paramagnetic_shifts.txt 176 Bytes
      - CASSCF5-9
        
        ._.DS_Store 120 Bytes
        
        ._NpPtPyO4-LCPBE_nosolv.out 176 Bytes
        
        ._NpPtPyO4-NMR2.out 176 Bytes
        
        ._paramagnetic_shifts.txt 176 Bytes
calculations
- .DS_Store 6.1 kB
- figures
  - .DS_Store 6.1 kB
  - 2-Np_CAS_5f.png 23.1 MB
  - 2-Np_CAS_5f6d.png 43.9 MB
  - 2-Np_CAS_5f6dz25dz2.png 36.1 MB
  - 4'-Np_CAS_5f.png 22.1 MB
  - 4'-Np_CAS_5f6d.png 38.0 MB
  - 4'-Np_CAS_5f6dz25dz2.png 30.1 MB
  - 4-Np_CAS_5f.png 22.1 MB
  - 4-Np_CAS_5f6d.png 42.6 MB
  - 4-Np_CAS_5f6dz25dz2.png 32.4 MB
  - Figure_2.png 27.4 MB
  - Figure_S16.png 30.6 MB
- paramagnetic_NMR
  - .DS_Store 6.1 kB
  - 2-Np
    - .DS_Store 6.1 kB
    - CASSCF3-12
      - .DS_Store 6.1 kB
      - NpPt2PyO8-LCPBE_nosolv.out 180.9 MB
      - NpPt2PyO8-NMR3.out 285.5 MB
      - paramagnetic_shifts.txt 10.3 kB
    - CASSCF3-7
      - .DS_Store 6.1 kB
      - NpPt2PyO8-LCPBE_nosolv.out 180.9 MB
      - NpPt2PyO8-NMR.out 129.1 MB
      - paramagnetic_shifts.txt 10.3 kB
    - CASSCF7-10
      - .DS_Store 6.1 kB
      - NpPt2PyO8-LCPBE_nosolv.out 180.9 MB
      - NpPt2PyO8-NMR2.out 749.3 MB
      - paramagnetic_shifts.txt 10.3 kB
  - 4-Np
    - .DS_Store 6.1 kB
    - CASSCF3-12
      - .DS_Store 6.1 kB
      - NpPtPyO4-LCPBE_nosolv.out 136.2 MB
      - NpPtPyO4-NMR3.out 258.7 MB
      - paramagnetic_shifts.txt 9.6 kB
    - CASSCF3-7
      - .DS_Store 6.1 kB
      - NpPtPyO4-LCPBE_nosolv.out 136.2 MB
      - NpPtPyO4-NMR1.out 102.2 MB
      - paramagnetic_shifts.txt 9.6 kB
    - CASSCF5-9
      - .DS_Store 6.1 kB
      - NpPtPyO4-LCPBE_nosolv.out 136.2 MB
      - NpPtPyO4-NMR2.out 411.9 MB
      - paramagnetic_shifts.txt 9.6 kB