Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-23-ts-c5-c6/3k-phjohnphos-23-ts-c5-c6-opt 3k-phjohnphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.83834468; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-25-ts-t5-t6/3k-phjohnphos-25-ts-t5-t6-opt 3k-phjohnphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.83723845; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-22-c5/3k-phjohnphos-22-c5-opt 3k-phjohnphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.88777532; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-24-t5/3k-phjohnphos-24-t5-opt 3k-phjohnphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.84690508; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-21-t4/3k-phjohnphos-21-t4-opt 3k-phjohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1929.81347877; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-23-ts-c5-c6/3k-phjohnphos-23-ts-c5-c6-orcasp 3k-phjohnphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.53010725; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-22-c5/3k-phjohnphos-22-c5-orcasp 3k-phjohnphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.60700325; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-24-t5/3k-phjohnphos-24-t5-orcasp 3k-phjohnphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.55743273; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-21-t4/3k-phjohnphos-21-t4-orcasp 3k-phjohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1927.65133196; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-17-ts-t2-t3/3k-phjohnphos-17-ts-t2-t3-opt 3k-phjohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.84694489; Eh |
Results 4371-4380 of 5215 (Search time: 0.008 seconds).