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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 26-Mar-2023 | /GROUP_B/Singlet 18-1,3-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -230.7128892; Eh | |||
![]() | 26-Mar-2023 | /GROUP_C/Singlet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9842999; Eh | |||
![]() | 26-Mar-2023 | /GROUP_B/Triplet 19-1,4-Diphosphorin | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -837.2852678; Eh | |||
![]() | 26-Mar-2023 | /GROUP_B/Singlet 9H+-Pyrazine_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -264.5947576; Eh | |||
![]() | 3-Feb-2025 | /triplet_(3npi_)_states 23-3MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -418.2451215; Eh | |||
![]() | 3-Feb-2025 | /triplet_(3npi_)_states 20-3MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -102.0238732; Eh | |||
![]() | 3-Feb-2025 | /triplet_(3npi_)_states 22-3MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -366.683761; Eh | |||
![]() | 3-Feb-2025 | /triplet_(3npi_)_states 21-3MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -131.5585019; Eh | |||
![]() | 3-Feb-2025 | /triplet_(3npi_)_states 17-5MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -477.4728309; Eh | |||
![]() | 3-Feb-2025 | /triplet_(3npi_)_states 18-5MR_carbene_analog_(Figure1) | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -529.0224584; Eh |
Results 31-40 of 370 (Search time: 0.001 seconds).
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Method
- 167 RB3LYP
- 167 RwB97XD
- 37 UB3LYP
- 37 UwB97XD
- 30 RCAM-B3LYP
- 30 UCAM-B3LYP
- 12 RBLYP
- 4 RCCSD
- 4 UBLYP