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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 27-Sep-2021 | SCO_SO_HighSpin_2_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -3237.94208514; Eh | |||
![]() | 27-Sep-2021 | SCO_OLYP_S16_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2642.17927699; Eh | |||
![]() | 27-Sep-2021 | SCO_SO_HighSpin_3_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -2803.71769118; Eh | |||
![]() | 27-Sep-2021 | SCO_SO_LowSpin_3_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2736.85958439; Eh | |||
![]() | 27-Sep-2021 | SCO_SO_LowSpin_3_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -2736.83591602; Eh | |||
![]() | 27-Sep-2021 | SCO_SO_LowSpin_2_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -1969.26365308; Eh | |||
![]() | 27-Sep-2021 | SCO_SO_LowSpin_2_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -1969.29052411; Eh | |||
![]() | 27-Sep-2021 | SCO_SO_LowSpin_1_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -1814.71200351; Eh | |||
![]() | 27-Sep-2021 | SCO_SO_LowSpin_1_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -1814.76645250; Eh | |||
![]() | 27-Sep-2021 | SCO_OLYP_S18_HS_OLD | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2831.88853307; Eh |
Results 401-410 of 417 (Search time: 0.002 seconds).
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Subject
- 240 Spin crossover
- 177 Amides
- 117 Cooperative effects
- 117 Metalation
- 117 Reaction mechanisms
- 117 Sodium
- 60 Homogeneous catalysis
- 60 Hydrogenation
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