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-pad3-09-c3/3i-pad3-09-c3-orcasp 3i-pad3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2171.03380402; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-04-ts-c1-c2/3i-pad3-04-ts-c1-c2-opt 3i-pad3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.35408487; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-06-c2-h2o/3i-pad3-06-c2-h2o-opt 3i-pad3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.72721359; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-03-c1/3i-pad3-03-c1-opt 3i-pad3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.36036858; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-05-c2/3i-pad3-05-c2-opt 3i-pad3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.41723693; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-02-ts-rxt-c1/3i-pad3-02-ts-rxt-c1-orcasp 3i-pad3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.65780404; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-04-ts-c1-c2/3i-pad3-04-ts-c1-c2-orcasp 3i-pad3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.64300477; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-06-c2-h2o/3i-pad3-06-c2-h2o-orcasp 3i-pad3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.97954680; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-03-c1/3i-pad3-03-c1-orcasp 3i-pad3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.65841601; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-05-c2/3i-pad3-05-c2-orcasp 3i-pad3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.71948288; Eh |
Results 4541-4550 of 5215 (Search time: 0.008 seconds).