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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jun-2023 | pc-ts-2water-sp-gas | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RM062X | 6-311+G(2DF,2P) | -889.4629871; Eh | |||
| 24-Jun-2023 | pcu-int-sp-gas | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RM062X | 6-311+G(2DF,2P) | -1328.5812894; Eh | |||
| 24-Jun-2023 | pcu-ts-sp-gas | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RM062X | 6-311+G(2DF,2P) | -1328.503875; Eh | |||
| 24-Jun-2023 | pc-ts1-sp-gas | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RM062X | 6-311+G(2DF,2P) | -813.0074413; Eh | |||
| 24-Jun-2023 | pcu-int | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -1328.18442669; Eh | |||
| 24-Jun-2023 | pc-ts-2water | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -889.197251243; Eh | |||
| 24-Jun-2023 | pc-ts-1water | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RM062X | 6-31+G(D,P) | -812.766600996; Eh | |||
| 24-Jun-2023 | pcu-ts | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -1328.11183343; Eh | |||
| 24-Jun-2023 | pc-int-2water | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -889.264693006; Eh | |||
| 24-Jun-2023 | pc-int-1water | Vlaisavljevich, Bess | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -812.853075641; Eh |
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- 6 TD-FC