"Gas Phase" results for Cytosine
Basis: cc-pVDZ
|
EOM-CCSD |
CIS(D) |
TD-DRT/PBE0 |
TD-DRT/wB97xD |
| Exc. E, eV | Oscil. str |
Exc. E, eV | Oscil. str |
Exc. E, eV | Oscil. str |
Exc. E, eV | Oscil. str |
1A' |
5.061 |
0.056 |
6.152 |
0.166 |
4.982 |
0.045 |
5.226 |
0.071 |
1A" |
5.482 |
0.001 |
6.902 |
0.002 |
4.914 |
0.000 |
5.253 |
0.001 |
2A" |
6.074 |
0.000 |
7.231 |
0.001 |
5.805 |
0.000 |
6.014 |
0.000 |
4A" |
7.039 |
0.000 |
7.886 |
0.001 |
6.614 |
0.000 |
7.198 |
0.000 |
2A' |
6.068 |
0.166 |
7.607 |
0.353 |
5.798 |
0.090 |
6.147 |
0.110 |
3A" |
6.360 |
0.000 |
|
|
5.352 |
0.001 |
5.253 |
0.001 |
| MAD |
0.721 |
1.970 |
0.443 |
0.747 |
Basis: aug-cc-pVDZ
|
EOM-CCSD |
CIS(D) |
TD-DRT/PBE0 |
TD-DRT/wB97xD |
| Exc. E, eV | Oscil. str |
Exc. E, eV | Oscil. str |
Exc. E, eV | Oscil. str |
Exc. E, eV | Oscil. str |
| 1A' |
|
|
5.963 |
0.169 |
4.881 |
0.054 |
5.104 |
0.079 |
| 1A" |
5.406 |
-0.003 |
6.874 |
0.002 |
4.917 |
0.001 |
5.252 |
0.002 |
| 2A" |
|
|
|
|
5.733 |
0.000 |
5.993 |
0.000 |
| 4A" |
5.571 |
-0.004 |
6.285 |
0.012 |
5.434 |
0.005 |
5.902 |
0.006 |
| 2A' |
|
|
|
|
5.651 |
0.086 |
5.973 |
0.116 |
| 3A" |
6.268 |
0.000 |
|
|
5.350 |
0.001 |
5.861 |
0.000 |
| MAD |
0.338 |
1.354 |
0.226 |
0.387 |
