GENERAL INFO
| Title: | /CCSD(T)/cc-pVQZ/singlet TS4(SHD_to_SCP)_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328302 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Avivi, Yuval |
| Formula: | C7H10 |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -270.874333279 | Eh |
| alpha-alpha | T2 = | 0.4632967261e-01 | E2 = | -0.1377670470e+00 |
| alpha-beta | T2 = | 0.2692911407e+00 | E2 = | -0.9123440269e+00 |
| beta-beta | T2 = | 0.4632967261e-01 | E2 = | -0.1377670470e+00 |
| ANorm | 0.1167026343e+01 | |||
| E2 | -0.1187878121e+01 | |||
| EUMP2 | -0.27206221140008e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -270.8743333 | Eh |
| MP2 | -272.0622114 | Eh |
| MP3 | -272.1077607 | Eh |
| MP4D | -272.1325531 | Eh |
| MP4DQ | -272.1003301 | Eh |
| PUHF | -270.9013516 | Eh |
| PMP2-0 | -272.0887882 | Eh |
| PMP3-0 | -272.1336783 | Eh |
| MP4SDQ | -272.1097267 | Eh |
| CCSD | -272.1120064 | Eh |
| CCSD(T) | -272.1703287 | Eh |
Spin
S^2
S**2 before annihilation = 0.9424Report data
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