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Collection hits:
| Collection Name |
|---|
| allenyne_ma |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2025 | xas-s12g-tz2p-ae_opt_2-r2scan-3c_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 27-Oct-2025 | rh_va | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3442.4765027; Eh | |||
| 27-Oct-2025 | alt_ts_5_exo | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1584.1127388; Eh | |||
| 27-Oct-2025 | 3c_exo | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -1983.1201217; Eh | |||
| 27-Oct-2025 | ts_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -4496.3478044; Eh | |||
| 27-Oct-2025 | i | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -3442.4820315; Eh | |||
| 27-Oct-2025 | tfa | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ | -526.9181747; Eh | |||
| 27-Oct-2025 | iv_tfa_1 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -4368.3123657; Eh | |||
| 27-Oct-2025 | iii_tfa_2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP; RM06L | CC-PVDZ CC-PVTZ GEN | -4496.3581863; Eh |
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Date issued
- 12 2023