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 | /3i-pad3/3i-pad3-99-lig/3i-pad3-99-lig-opt 3i-pad3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1509.13624734; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-25-ts-t5-t6/3i-pad3-25-ts-t5-t6-orcasp 3i-pad3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.90791631; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-00-lpdoh2/3j-iprjohnphos-00-lpdoh2-orcasp 3j-iprjohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2634.79583405; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-01-rxt/3j-iprjohnphos-01-rxt-orcasp 3j-iprjohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1877.71088353; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-99-lig/3i-pad3-99-lig-orcasp 3i-pad3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1507.54893265; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-23-ts-c5-c6/3i-pad3-23-ts-c5-c6-opt 3i-pad3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.66279733; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-22-c5/3i-pad3-22-c5-opt 3i-pad3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.71858643; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-24-t5/3i-pad3-24-t5-opt 3i-pad3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.67789719; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-21-t4/3i-pad3-21-t4-opt 3i-pad3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2173.64117088; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-23-ts-c5-c6/3i-pad3-23-ts-c5-c6-orcasp 3i-pad3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.89261115; Eh |
Results 4501-4510 of 5215 (Search time: 0.003 seconds).