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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 27-Feb-2024 | A9 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.32948240; Eh | |||
![]() | 27-Feb-2024 | A8 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.30985174; Eh | |||
![]() | 27-Feb-2024 | A6 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3060.35402996; Eh | |||
![]() | 27-Feb-2024 | A5 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3060.33799171; Eh | |||
![]() | 27-Feb-2024 | A7 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVDZ GEN | -3060.32274784; Eh | |||
![]() | 27-Feb-2024 | A4_External | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2846.51224360; Eh | |||
![]() | 27-Feb-2024 | A4_Tosyl | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2998.95836006; Eh | |||
![]() | 5-Jul-2024 | c60_X_complex_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -3471.60693949; Eh | |||
![]() | 5-Jul-2024 | c60_X_ts_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ | -3471.58215441; Eh | |||
![]() | 5-Jul-2024 | 2a_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -3471.66402501; Eh |
Results 441-450 of 691 (Search time: 0.001 seconds).