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 | /3e-pcy3/3e-pcy3-99-lig/3e-pcy3-99-lig-opt 3e-pcy3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1045.48264166; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-00-lpdoh2/3f-pcy2tbu-00-lpdoh2-orcasp 3f-pcy2tbu-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2492.31033674; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-01-rxt/3f-pcy2tbu-01-rxt-orcasp 3f-pcy2tbu-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.46719577; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-98-lpd0/3e-pcy3-98-lpd0-orcasp 3e-pcy3-98-lpd0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1171.99773567; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-99-lig/3e-pcy3-99-lig-orcasp 3e-pcy3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1044.51073339; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-94-ts-hc3-pd0boh3/3e-pcy3-94-ts-hc3-pd0boh3-opt 3e-pcy3-94-ts-hc3-pd0boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.58970543; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-97-ts-hc4-lpd0/3e-pcy3-97-ts-hc4-lpd0-opt 3e-pcy3-97-ts-hc4-lpd0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1942.53743663; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-95-lpd0boh3/3e-pcy3-95-lpd0boh3-opt 3e-pcy3-95-lpd0boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1425.49142189; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-96-hc4/3e-pcy3-96-hc4-opt 3e-pcy3-96-hc4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1942.54099442; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-94-ts-hc3-pd0boh3/3e-pcy3-94-ts-hc3-pd0boh3-orcasp 3e-pcy3-94-ts-hc3-pd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.05819932; Eh |
Results 4771-4780 of 5215 (Search time: 0.003 seconds).