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 | /3g-ptbu2cy/3g-ptbu2cy-03-c1/3g-ptbu2cy-03-c1-orcasp 3g-ptbu2cy-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.24782519; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-05-c2/3g-ptbu2cy-05-c2-orcasp 3g-ptbu2cy-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.31502159; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-02-ts-rxt-c1/3g-ptbu2cy-02-ts-rxt-c1-opt 3g-ptbu2cy-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.13579876; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-25-ts-t5-t6/3f-pcy2tbu-25-ts-t5-t6-opt 3f-pcy2tbu-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.73491699; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-00-lpdoh2/3g-ptbu2cy-00-lpdoh2-opt 3g-ptbu2cy-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2340.60940657; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-01-rxt/3g-ptbu2cy-01-rxt-opt 3g-ptbu2cy-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.15955326; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-99-lig/3f-pcy2tbu-99-lig-opt 3f-pcy2tbu-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -968.200443249; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-25-ts-t5-t6/3f-pcy2tbu-25-ts-t5-t6-orcasp 3f-pcy2tbu-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.69796009; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-00-lpdoh2/3g-ptbu2cy-00-lpdoh2-orcasp 3g-ptbu2cy-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2337.93472382; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-01-rxt/3g-ptbu2cy-01-rxt-orcasp 3g-ptbu2cy-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.27672652; Eh |
Results 4711-4720 of 5215 (Search time: 0.008 seconds).